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

• ChemBase编号: 499948
• 分子式: C25H32N2O5S2
• 平均质量: 504.66198
• 单一同位素质量: 504.17526413
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2cc(c(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H32N2O5S2/c1-17-12-18(4-9-24(17)32-3)14-27-15-22(33-21-7-5-20(31-2)6-8-21)13-23(27)25(28)26-19-10-11-34(29,30)16-19/h4-9,12,19,22-23H,10-11,13-16H2,1-3H3,(H,26,28)/t19?,22-,23+/m1/s1
• InChIKey: PBWGGQQYMJOWLU-XDQLBQEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.666778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6402918
• LogD (pH = 7.4): 2.0822096
• Log P: 2.0921082
• 摩尔折射率: 135.258 cm^3
• 极化性: 53.64278 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.91
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6