4-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylbenzamide

• ChemBase编号: 355800
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2c(cc(cc2)Cl)C)C1)C1CC1)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21ClN2O3S/c1-10-7-12(17)5-6-13(10)16(20)18-15-9-19(23(2,21)22)8-14(15)11-3-4-11/h5-7,11,14-15H,3-4,8-9H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: UNFOPLOLBAASAH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylbenzamide
• IUPAC传统名: 4-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylbenzamide
• 别名: 4-chloro-N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.156166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6009929
• LogD (pH = 7.4): 1.6009932
• Log P: 1.6009932
• 摩尔折射率: 90.1008 cm^3
• 极化性: 35.451782 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: 2.66
• LOG S: -4.07
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3