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

• ChemBase编号: 666760
• 分子式: C12H18FN3O2
• 平均质量: 255.2886232
• 单一同位素质量: 255.13830505
• SMILES: n1c(N2CC([C@](C2)(O)C)(C)C)ncc(c1OC)F
• Canonical SMILES: COc1nc(ncc1F)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H18FN3O2/c1-11(2)6-16(7-12(11,3)17)10-14-5-8(13)9(15-10)18-4/h5,17H,6-7H2,1-4H3/t12-/m0/s1
• InChIKey: DRRZSVWWYHOAPM-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9256624
• LogD (pH = 7.4): 1.9263958
• Log P: 1.9264052
• 摩尔折射率: 66.3464 cm^3
• 极化性: 24.737803 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 2.77
• LOG S: -3.43
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2