N-[(3R,4S)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 551284
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C1CCCC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C1CCCC1
• InChI: InChI=1S/C17H26N2O3S/c1-22-15-9-7-13(8-10-15)16-11-19(14-5-3-4-6-14)12-17(16)18-23(2,20)21/h7-10,14,16-18H,3-6,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: OSKUQKKAUYHIDN-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.329598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3717371
• LogD (pH = 7.4): 0.38247263
• Log P: 1.3071433
• 摩尔折射率: 90.9371 cm^3
• 极化性: 36.64224 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4