N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-chloro-6-methylbenzene-1-sulfonamide

• ChemBase编号: 763061
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: S(=O)(=O)(c1c(Cl)cccc1C)N[C@@H]1[C@H](CN(C1)C(=O)C)C1CC1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)c1c(C)cccc1Cl)C1CC1
• InChI: InChI=1S/C16H21ClN2O3S/c1-10-4-3-5-14(17)16(10)23(21,22)18-15-9-19(11(2)20)8-13(15)12-6-7-12/h3-5,12-13,15,18H,6-9H2,1-2H3/t13-,15+/m1/s1
• InChIKey: ORGJDAAVQPCXOY-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-chloro-6-methylbenzene-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-chloro-6-methylbenzenesulfonamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-2-chloro-6-methylbenzenesulfonamide

理论计算性质

JChem

• Log P: 1.8613448
• 摩尔折射率: 89.5793 cm^3
• 极化性: 35.649784 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
• Acid pKa: 9.274864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8612802
• LogD (pH = 7.4): 1.85625

Provided by Chembridge

• Log P: 2.26
• LOG S: -3.73
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1