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

• ChemBase编号: 325511
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: N1(C(=O)c2ncccc2O)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C15H23N3O4/c1-17(5-6-19)7-11-8-18(9-12(11)10-20)15(22)14-13(21)3-2-4-16-14/h2-4,11-12,19-21H,5-10H2,1H3/t11-,12-/m1/s1
• InChIKey: DAELWQXDKRLIRK-VXGBXAGGSA-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]pyridin-3-ol
• IUPAC传统名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.508551
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.562639
• LogD (pH = 7.4): -1.9869319
• Log P: -1.7723843
• 摩尔折射率: 82.5449 cm^3
• 极化性: 31.543001 Å^3
• 极化表面积: 97.13 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: 3
• Log P: -1.22
• LOG S: -1.72
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6