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

• ChemBase编号: 340664
• 分子式: C24H30N2O4S3
• 平均质量: 506.701
• 单一同位素质量: 506.13677045
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2ccc(SC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)SC)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C24H30N2O4S3/c1-30-19-5-9-21(10-6-19)32-22-13-23(24(27)25-18-11-12-33(28,29)16-18)26(15-22)14-17-3-7-20(31-2)8-4-17/h3-10,18,22-23H,11-16H2,1-2H3,(H,25,27)/t18?,22-,23+/m1/s1
• InChIKey: XWDJGVPMRFPTCP-ZPUYXXQXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.658644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0518787
• LogD (pH = 7.4): 2.3588462
• Log P: 2.3645754
• 摩尔折射率: 136.5125 cm^3
• 极化性: 54.23581 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.18
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6