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

• ChemBase编号: 744511
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCCOc2ccccc2)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C18H28N2O4S/c1-3-8-15-13-20(14-17(15)19-25(2,22)23)18(21)11-7-12-24-16-9-5-4-6-10-16/h4-6,9-10,15,17,19H,3,7-8,11-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: ACVNFTMXPZOIGI-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2932019
• LogD (pH = 7.4): 1.2929243
• Log P: 1.2932057
• 摩尔折射率: 96.8554 cm^3
• 极化性: 38.916748 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8