2-({[(3R,4R)-1-(5-chloronaphthalene-1-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 854587
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: N1(C(=O)c2c3c(c(Cl)ccc3)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc2c1cccc2Cl)C
• InChI: InChI=1S/C20H25ClN2O3/c1-22(8-9-24)10-14-11-23(12-15(14)13-25)20(26)18-6-2-5-17-16(18)4-3-7-19(17)21/h2-7,14-15,24-25H,8-13H2,1H3/t14-,15-/m1/s1
• InChIKey: XERFISJUHQOGJP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(5-chloronaphthalene-1-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(5-chloronaphthalene-1-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(5-chloro-1-naphthoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]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): -1.9706511
• LogD (pH = 7.4): -0.37597588
• Log P: 1.2289035
• 摩尔折射率: 104.3479 cm^3
• 极化性: 41.146263 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: 0.83
• LOG S: -2.66
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6