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

• ChemBase编号: 443133
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H26N2O3/c1-21(9-10-23)11-16-12-22(13-17(16)14-24)20(25)19-8-4-6-15-5-2-3-7-18(15)19/h2-8,16-17,23-24H,9-14H2,1H3/t16-,17-/m1/s1
• InChIKey: MKAIVEJMGSDXCH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(1-naphthoyl)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): -2.5746958
• LogD (pH = 7.4): -0.9800205
• Log P: 0.62485886
• 摩尔折射率: 99.5431 cm^3
• 极化性: 39.283833 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: -3.2
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6