N-[(3R,4S)-4-cyclopropyl-1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 761266
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C17H24N2O4S/c1-11-8-14(6-7-17(11)23-3)24(21,22)19-9-15(13-4-5-13)16(10-19)18-12(2)20/h6-8,13,15-16H,4-5,9-10H2,1-3H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: FTQPSCLAJYUPGC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(4-methoxy-3-methylphenyl)sulfonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.845981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0996288
• LogD (pH = 7.4): 1.0996289
• Log P: 1.0996289
• 摩尔折射率: 91.2377 cm^3
• 极化性: 36.24989 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4