methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 1519
• 分子式: C27H30N4O5S
• 平均质量: 522.6159
• 单一同位素质量: 522.19369108
• SMILES: COC(=O)C1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(=N)N)NS(=O)(=O)c1ccc2ccccc2c1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N
• InChI: InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1
• InChIKey: JJLGQWCKMHPBEB-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate
• 别名: N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester

登记号

• PubChem SID: 46505587; 160964976
• PubChem CID: 446605

理论计算性质

JChem

• Acid pKa: 10.019778
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.13815005
• LogD (pH = 7.4): -0.009218372
• Log P: 1.8994951
• 摩尔折射率: 151.1994 cm^3
• 极化性: 56.0522 Å^3
• 极化表面积: 142.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.25
• LOG S: -4.73
• 溶解度: 9.70e-03 g/l

详细说明

DrugBank - DB01745

Drug information: experimental