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

• ChemBase编号: 595572
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)c2cc(ccc2)C)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cccc(c1)C)CCS(=O)(=O)C)C
• InChI: InChI=1S/C18H28N2O3S/c1-13(2)16-11-20(8-9-24(4,22)23)12-17(16)19-18(21)15-7-5-6-14(3)10-15/h5-7,10,13,16-17H,8-9,11-12H2,1-4H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: IKANYCIVPPTAGK-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1507845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04702366
• LogD (pH = 7.4): 1.3093641
• Log P: 1.4184338
• 摩尔折射率: 97.2934 cm^3
• 极化性: 38.315334 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: 1.79
• LOG S: -3.3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6