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

• ChemBase编号: 511682
• 分子式: C13H18FN3O2
• 平均质量: 267.2993232
• 单一同位素质量: 267.13830505
• SMILES: n1c(N2C[C@]([C@@H](C2)C)(C2CC2)O)ncc(c1OC)F
• Canonical SMILES: COc1nc(ncc1F)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H18FN3O2/c1-8-6-17(7-13(8,18)9-3-4-9)12-15-5-10(14)11(16-12)19-2/h5,8-9,18H,3-4,6-7H2,1-2H3/t8-,13+/m1/s1
• InChIKey: PCWBRSUNUFWPHB-OQPBUACISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8570758
• LogD (pH = 7.4): 1.8578134
• Log P: 1.8578229
• 摩尔折射率: 69.1969 cm^3
• 极化性: 25.853964 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.36
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3