N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-4-phenylbutanamide

• ChemBase编号: 857619
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCCc1ccccc1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)20-12-16(15-10-11-15)17(13-20)19-18(21)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: JREMNDYTVZHDDY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-4-phenylbutanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-4-phenylbutanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 15.44183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3528297
• LogD (pH = 7.4): 1.3528298
• Log P: 1.3528298
• 摩尔折射率: 93.5082 cm^3
• 极化性: 37.497047 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.59
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6