N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide

• ChemBase编号: 829647
• 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)CCc1c(C)cccc1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)CCc1ccccc1C
• InChI: InChI=1S/C18H26N2O3S/c1-13-5-3-4-6-14(13)9-10-18(21)19-17-12-20(24(2,22)23)11-16(17)15-7-8-15/h3-6,15-17H,7-12H2,1-2H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: CSZREQMJNTWGCA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.456928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4216825
• LogD (pH = 7.4): 1.4216826
• Log P: 1.4216826
• 摩尔折射率: 93.9484 cm^3
• 极化性: 37.4211 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.55
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5