N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-1-(4-chlorophenyl)methanesulfonamide

• ChemBase编号: 395596
• 分子式: C16H23ClN2O3S
• 平均质量: 358.88342
• 单一同位素质量: 358.11179129
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)C)C[C@@H]1CCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)Cc1ccc(cc1)Cl)C(=O)C
• InChI: InChI=1S/C16H23ClN2O3S/c1-3-4-14-9-19(12(2)20)10-16(14)18-23(21,22)11-13-5-7-15(17)8-6-13/h5-8,14,16,18H,3-4,9-11H2,1-2H3/t14-,16-/m0/s1
• InChIKey: WXUXPQUUKGHUGA-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-1-(4-chlorophenyl)methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-1-(4-chlorophenyl)methanesulfonamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-1-(4-chlorophenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.988555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7313226
• LogD (pH = 7.4): 1.7303443
• Log P: 1.7313352
• 摩尔折射率: 90.9801 cm^3
• 极化性: 36.440704 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5