(3R,4R)-1-(5-chloropyridin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 430241
• 分子式: C13H17ClN2O
• 平均质量: 252.73988
• 单一同位素质量: 252.10294085
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H17ClN2O/c1-9-7-16(8-13(9,17)10-2-3-10)12-5-4-11(14)6-15-12/h4-6,9-10,17H,2-3,7-8H2,1H3/t9-,13+/m1/s1
• InChIKey: QVZJCQQMRBUIRZ-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chloropyridin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-chloropyridin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(5-chloro-2-pyridinyl)-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.936835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4721546
• LogD (pH = 7.4): 2.5034735
• Log P: 2.5038888
• 摩尔折射率: 68.5549 cm^3
• 极化性: 26.345404 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.86
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2