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

• ChemBase编号: 407867
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)cc(=O)c2c(o1)cccc2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)c2c(o1)cccc2)CC
• InChI: InChI=1S/C20H26N2O5/c1-2-21(7-8-23)10-14-11-22(12-15(14)13-24)20(26)19-9-17(25)16-5-3-4-6-18(16)27-19/h3-6,9,14-15,23-24H,2,7-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: HGJGQZYLMRHCRX-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2796764
• LogD (pH = 7.4): -1.5438261
• Log P: -0.3415316
• 摩尔折射率: 103.1207 cm^3
• 极化性: 39.140007 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.72
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 7