4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid

• ChemBase编号: 498
• 分子式: C29H41NO7
• 平均质量: 515.63834
• 单一同位素质量: 515.28830266
• SMILES: O=C(NC1CCC(CC1)C(=O)O)C1(CCCC1)C[C@@H](COCCOC)C(=O)Oc1cc2c(CCC2)cc1
• Canonical SMILES: COCCOC[C@@H](C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=O)NC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21?,23-,24?/m0/s1
• InChIKey: ZTWZVMIYIIVABD-RZMWZJFBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid
• 商标名: Candoxatrilat
• 别名: Candoxatril

登记号

• CAS号: 118785-03-8
• PubChem SID: 160963961
• PubChem CID: 5362417

理论计算性质

JChem

• Acid pKa: 4.2854137
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4405584
• LogD (pH = 7.4): 1.7053081
• Log P: 4.6791506
• 摩尔折射率: 138.1581 cm^3
• 极化性: 54.23496 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.55
• LOG S: -5.36
• 溶解度: 2.25e-03 g/l

分子性质

理化性质

• 疏水性(logP): 3.7

详细说明

DrugBank - DB00616

• Drug Groups: approved
• Description: Candoxatril is the orally-active prodrug of candoxatrilat (UK-73967), the active enantiomer of candoxatrilat (UK-69578), a potent neutral endopeptidase (NEP) inhibitor used in the treatment of chronic heart failure.
• Indication: For treatment of hypertension, improve exercise capacity in patients with CHF receiving angiotensin converting enzyme inhibition.
• Pharmacology: Candoxatril is the orally-active prodrug of candoxatrilat (UK-73967), the active enantiomer of candoxatrilat (UK-69578), a potent neutral endopeptidase (NEP) inhibitor used in the treatment of chronic heart failure in man.
• Affected Organisms: Humans and other mammals