2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 540857
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)c2ncccc2O)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C14H18N2O3/c1-9-7-16(8-14(9,19)10-4-5-10)13(18)12-11(17)3-2-6-15-12/h2-3,6,9-10,17,19H,4-5,7-8H2,1H3/t9-,14+/m1/s1
• InChIKey: ZVAKVRXOHPHPLL-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.520639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2235433
• LogD (pH = 7.4): 0.98998046
• Log P: 1.2276202
• 摩尔折射率: 69.4887 cm^3
• 极化性: 26.808382 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.51
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2