3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol

• ChemBase编号: 746571
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2ccccc2cc1O)CC
• InChI: InChI=1S/C21H28N2O4/c1-2-22(7-8-24)11-17-12-23(13-18(17)14-25)21(27)19-9-15-5-3-4-6-16(15)10-20(19)26/h3-6,9-10,17-18,24-26H,2,7-8,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: VMLBCMKGQAQTOT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol
• IUPAC传统名: 3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol
• 别名: 3-{[(3R*,4R*)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 7.928468
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8609912
• LogD (pH = 7.4): -0.35623354
• Log P: 0.09708257
• 摩尔折射率: 106.2726 cm^3
• 极化性: 41.71873 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -1.99
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7