2-({[(3R,4R)-1-(4-chloro-2-methylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 466582
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C17H25ClN2O3/c1-12-7-15(18)3-4-16(12)17(23)20-9-13(14(10-20)11-22)8-19(2)5-6-21/h3-4,7,13-14,21-22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NGYOMTNEPACSPR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(4-chloro-2-methylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(4-chloro-2-methylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(4-chloro-2-methylbenzoyl)-4-(hydroxymethyl)-3-pyrrolidinyl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4467065
• LogD (pH = 7.4): -0.85203123
• Log P: 0.75284815
• 摩尔折射率: 92.9389 cm^3
• 极化性: 35.433426 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.23
• LOG S: -3.19
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6