(2S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 348503
• 分子式: C30H34N2O5S2
• 平均质量: 566.73136
• 单一同位素质量: 566.1909142
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2ccc(OCc3ccccc3)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C30H34N2O5S2/c1-36-25-11-13-27(14-12-25)38-28-17-29(30(33)31-24-15-16-39(34,35)21-24)32(19-28)18-22-7-9-26(10-8-22)37-20-23-5-3-2-4-6-23/h2-14,24,28-29H,15-21H2,1H3,(H,31,33)/t24?,28-,29+/m1/s1
• InChIKey: RPQOIMLQQOHAOX-QAMDSPJSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-[4-(benzyloxy)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.595287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9414697
• LogD (pH = 7.4): 3.296108
• Log P: 3.30316
• 摩尔折射率: 154.8294 cm^3
• 极化性: 61.45502 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9