[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[6-(hydroxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 570374
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)c2nc(CO)ccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(n1)CO)C
• InChI: InChI=1S/C16H25N3O3/c1-3-18(2)7-12-8-19(9-13(12)10-20)16(22)15-6-4-5-14(11-21)17-15/h4-6,12-13,20-21H,3,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: UCAJEIZSBXZRHL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[6-(hydroxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[6-(hydroxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.118353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.215148
• LogD (pH = 7.4): -2.9139295
• Log P: -0.8354079
• 摩尔折射率: 85.314 cm^3
• 极化性: 32.732597 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: -2.14
• LOG S: -0.92
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6