N-[(3R,4S)-4-cyclopropyl-1-(2-fluoro-4-methylbenzenesulfonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 769696
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)c1c(cc(cc1)C)F
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C16H21FN2O3S/c1-10-3-6-16(14(17)7-10)23(21,22)19-8-13(12-4-5-12)15(9-19)18-11(2)20/h3,6-7,12-13,15H,4-5,8-9H2,1-2H3,(H,18,20)/t13-,15+/m1/s1
• InChIKey: WPWRCKOVLQBCTF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-fluoro-4-methylbenzenesulfonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-fluoro-4-methylbenzenesulfonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2-fluoro-4-methylphenyl)sulfonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.407943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.400002
• LogD (pH = 7.4): 1.4000021
• Log P: 1.4000021
• 摩尔折射率: 84.9909 cm^3
• 极化性: 33.437595 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.99
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3