2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 535145
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)c2ncccc2O)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H23N3O4/c20-11-13-10-19(16(22)15-14(21)2-1-3-17-15)9-12(13)8-18-4-6-23-7-5-18/h1-3,12-13,20-21H,4-11H2/t12-,13-/m1/s1
• InChIKey: YNSWGNPAUNESHI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.6631775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9221963
• LogD (pH = 7.4): -0.76167595
• Log P: -0.8024954
• 摩尔折射率: 85.3271 cm^3
• 极化性: 32.728928 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.8
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4