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

• ChemBase编号: 459540
• 分子式: C23H26F2N2O4S2
• 平均质量: 496.5903464
• 单一同位素质量: 496.13020576
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H26F2N2O4S2/c1-31-17-3-5-18(6-4-17)32-19-11-22(23(28)26-16-8-9-33(29,30)14-16)27(13-19)12-15-2-7-20(24)21(25)10-15/h2-7,10,16,19,22H,8-9,11-14H2,1H3,(H,26,28)/t16?,19-,22+/m1/s1
• InChIKey: PBNVYLOOAJCGCV-PKAPETAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.635396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9374076
• LogD (pH = 7.4): 2.020591
• Log P: 2.0217621
• 摩尔折射率: 124.1864 cm^3
• 极化性: 48.762493 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: 2.7
• LOG S: -4.09
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6