N-[(4-hydroxy-1-{[2-(methylsulfanyl)phenyl]methyl}azepan-4-yl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 436198
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C(=O)(N1CCCC1)NCC1(CCN(Cc2c(SC)cccc2)CCC1)O
• Canonical SMILES: CSc1ccccc1CN1CCCC(CC1)(O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C20H31N3O2S/c1-26-18-8-3-2-7-17(18)15-22-11-6-9-20(25,10-14-22)16-21-19(24)23-12-4-5-13-23/h2-3,7-8,25H,4-6,9-16H2,1H3,(H,21,24)
• InChIKey: IEDSZPGWOMDJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-1-{[2-(methylsulfanyl)phenyl]methyl}azepan-4-yl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(4-hydroxy-1-{[2-(methylsulfanyl)phenyl]methyl}azepan-4-yl)methyl]pyrrolidine-1-carboxamide
• 别名: N-({4-hydroxy-1-[2-(methylthio)benzyl]-4-azepanyl}methyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.293175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2800192
• LogD (pH = 7.4): 0.3736187
• Log P: 1.8435175
• 摩尔折射率: 109.0228 cm^3
• 极化性: 42.182312 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.65
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5