methyl 4-{[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 780755
• 分子式: C27H35N3O4S
• 平均质量: 497.6495
• 单一同位素质量: 497.23482762
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(=O)OC)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C27H35N3O4S/c1-28-13-4-14-29(16-15-28)26(31)25-17-24(35-23-11-9-22(33-2)10-12-23)19-30(25)18-20-5-7-21(8-6-20)27(32)34-3/h5-12,24-25H,4,13-19H2,1-3H3/t24-,25+/m1/s1
• InChIKey: YUVVZEYIRWTRMJ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-({(2S,4R)-4-[(4-methoxyphenyl)thio]-2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-pyrrolidinyl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0013046
• LogD (pH = 7.4): 2.205863
• Log P: 3.090507
• 摩尔折射率: 141.0401 cm^3
• 极化性: 54.801445 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -2.42
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6