4-{[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methylbenzamide

• ChemBase编号: 468036
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: [C@]1([C@@H](CN(C1)Cc1ccc(C(=O)NC)cc1)C)(C(C)C)O
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C17H26N2O2/c1-12(2)17(21)11-19(9-13(17)3)10-14-5-7-15(8-6-14)16(20)18-4/h5-8,12-13,21H,9-11H2,1-4H3,(H,18,20)/t13-,17-/m1/s1
• InChIKey: RGDQYVJPRMDZLD-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4719331
• LogD (pH = 7.4): -0.1341475
• Log P: 1.8944542
• 摩尔折射率: 85.4849 cm^3
• 极化性: 32.987213 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4