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

• ChemBase编号: 442225
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C(=O)c2ncccc2O)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ncccc1O)CC
• InChI: InChI=1S/C16H25N3O4/c1-2-18(6-7-20)8-12-9-19(10-13(12)11-21)16(23)15-14(22)4-3-5-17-15/h3-5,12-13,20-22H,2,6-11H2,1H3/t12-,13-/m1/s1
• InChIKey: HBFSWLXVSVTGHT-CHWSQXEVSA-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]pyridin-3-ol
• IUPAC传统名: 2-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[(3R*,4R*)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5152116
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2402148
• LogD (pH = 7.4): -1.666931
• Log P: -1.4401993
• 摩尔折射率: 87.2935 cm^3
• 极化性: 33.37487 Å^3
• 极化表面积: 97.13 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: 3
• Log P: -0.69
• LOG S: -2.28
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 7