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

• ChemBase编号: 379727
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C(=O)C)C1CC1)c1cc(c(cc1)C)Cl
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H21ClN2O3S/c1-10-3-6-13(7-15(10)17)23(21,22)18-16-9-19(11(2)20)8-14(16)12-4-5-12/h3,6-7,12,14,16,18H,4-5,8-9H2,1-2H3/t14-,16+/m1/s1
• InChIKey: AYRIOXVJOQHFHK-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.70927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.861321
• LogD (pH = 7.4): 1.8594623
• Log P: 1.8613448
• 摩尔折射率: 89.5793 cm^3
• 极化性: 35.62269 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: 2.87
• LOG S: -4.25
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3