N-[(3S,4R)-1-(4-phenylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 453314
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H26N2O3S/c1-15(2)19-13-23(14-20(19)22-27(3,25)26)21(24)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,15,19-20,22H,13-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: TVSHMNRILXDBBL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(4-phenylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(4-biphenylylcarbonyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5944734
• LogD (pH = 7.4): 2.5940936
• Log P: 2.5944784
• 摩尔折射率: 107.1932 cm^3
• 极化性: 43.417072 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.06
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4