(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 606516
• 分子式: C25H30N2O4S2
• 平均质量: 486.6467
• 单一同位素质量: 486.16469945
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C3Cc4c(C3)cccc4)C[C@@H](C2)Sc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N2O4S2/c1-31-21-6-8-22(9-7-21)32-23-14-24(25(28)26-19-10-11-33(29,30)16-19)27(15-23)20-12-17-4-2-3-5-18(17)13-20/h2-9,19-20,23-24H,10-16H2,1H3,(H,26,28)/t19?,23-,24+/m1/s1
• InChIKey: WXBYGTKPSDPKOC-XRVPCZGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.858185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1332189
• LogD (pH = 7.4): 2.0788999
• Log P: 2.124675
• 摩尔折射率: 131.4884 cm^3
• 极化性: 52.153572 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.34
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5