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

• ChemBase编号: 444444
• 分子式: C23H27ClN2O4S2
• 平均质量: 495.05448
• 单一同位素质量: 494.11007703
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(Cc3c(Cl)cccc3)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)Cc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O4S2/c1-30-18-6-8-19(9-7-18)31-20-12-22(23(27)25-17-10-11-32(28,29)15-17)26(14-20)13-16-4-2-3-5-21(16)24/h2-9,17,20,22H,10-15H2,1H3,(H,25,27)/t17?,20-,22+/m1/s1
• InChIKey: OFFMKRDOVLYRIJ-OEJJCAKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1587393
• LogD (pH = 7.4): 2.3375719
• Log P: 2.3404028
• 摩尔折射率: 128.5584 cm^3
• 极化性: 51.241062 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.98
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6