[(3R,4R)-1-(5-chloro-2-methylbenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 493573
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(Cl)ccc1C)C
• InChI: InChI=1S/C17H25ClN2O2/c1-4-19(3)8-13-9-20(10-14(13)11-21)17(22)16-7-15(18)6-5-12(16)2/h5-7,13-14,21H,4,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: AEGIXAJBOTWEOG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-2-methylbenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-2-methylbenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5-chloro-2-methylbenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5799761
• LogD (pH = 7.4): -0.2787636
• Log P: 1.7997582
• 摩尔折射率: 91.3952 cm^3
• 极化性: 34.784763 Å^3
• 极化表面积: 43.78 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: 1.18
• LOG S: -2.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5