N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-4-methylbenzamide

• ChemBase编号: 690610
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)c2ccc(cc2)C)C1)C1CC1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-13-3-5-15(6-4-13)18(21)19-17-12-20(9-10-24(2,22)23)11-16(17)14-7-8-14/h3-6,14,16-17H,7-12H2,1-2H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: BXKUHIISPWJRPM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-4-methylbenzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-4-methylbenzamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.309228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34460223
• LogD (pH = 7.4): 0.86142206
• Log P: 0.9547079
• 摩尔折射率: 95.4912 cm^3
• 极化性: 37.591217 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.85
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6