2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methyl-4H-chromen-4-one

• ChemBase编号: 410965
• 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)C)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)c2c(o1)cc(cc2)C)C
• InChI: InChI=1S/C20H26N2O5/c1-13-3-4-16-17(25)8-19(27-18(16)7-13)20(26)22-10-14(15(11-22)12-24)9-21(2)5-6-23/h3-4,7-8,14-15,23-24H,5-6,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: UARFBTSPRSCUOM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methyl-4H-chromen-4-one
• IUPAC传统名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methylchromen-4-one
• 别名: 2-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-7-methyl-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.210482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9064136
• LogD (pH = 7.4): -1.1348885
• Log P: -0.18491817
• 摩尔折射率: 103.4133 cm^3
• 极化性: 39.06499 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.66
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6