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

• ChemBase编号: 760401
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCC(=O)c2ccccc2)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c1-3-7-15-12-20(13-16(15)19-25(2,23)24)18(22)11-10-17(21)14-8-5-4-6-9-14/h4-6,8-9,15-16,19H,3,7,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: VPIIBUMOONPXSF-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.535783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82972634
• LogD (pH = 7.4): 0.82944864
• Log P: 0.82973
• 摩尔折射率: 96.1493 cm^3
• 极化性: 38.297462 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 7