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

• ChemBase编号: 572933
• 分子式: C13H16ClFN2O
• 平均质量: 270.7303432
• 单一同位素质量: 270.09351904
• SMILES: N1(c2ncc(cc2F)Cl)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Clc1cnc(c(c1)F)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H16ClFN2O/c1-8-6-17(7-13(8,18)9-2-3-9)12-11(15)4-10(14)5-16-12/h4-5,8-9,18H,2-3,6-7H2,1H3/t8-,13+/m1/s1
• InChIKey: FMVFDWZKUXWSAN-OQPBUACISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6464424
• LogD (pH = 7.4): 2.6465888
• Log P: 2.6465907
• 摩尔折射率: 68.7713 cm^3
• 极化性: 26.081839 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: 2.04
• LOG S: -2.92
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2