2-({4-[(cyclopropylcarbamoyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}methyl)benzoic acid

• ChemBase编号: 377143
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(CN(CC(=O)NC2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1ccccc1C(=O)O)CC(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O4/c22-15-10-20(9-13-3-1-2-4-16(13)18(24)25)7-8-21(11-15)12-17(23)19-14-5-6-14/h1-4,14-15,22H,5-12H2,(H,19,23)(H,24,25)
• InChIKey: YZBUMZVOXKAKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(cyclopropylcarbamoyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({4-[(cyclopropylcarbamoyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}methyl)benzoic acid
• 别名: 2-({4-[2-(cyclopropylamino)-2-oxoethyl]-6-hydroxy-1,4-diazepan-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.002322
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.58593
• LogD (pH = 7.4): -2.6147153
• Log P: -2.5798423
• 摩尔折射率: 93.8842 cm^3
• 极化性: 36.35671 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.28
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6