(3R,4R)-3-cyclopropyl-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 501123
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nc(N2C[C@]([C@@H](C2)C)(C2CC2)O)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C19H23N3O2/c1-12-10-22(11-19(12,24)14-7-8-14)17-9-13(2)20-18(21-17)15-5-3-4-6-16(15)23/h3-6,9,12,14,23-24H,7-8,10-11H2,1-2H3/t12-,19+/m1/s1
• InChIKey: POBFPYPEIZXUOB-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.3452644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1608744
• LogD (pH = 7.4): 3.0916767
• Log P: 3.3067005
• 摩尔折射率: 104.5548 cm^3
• 极化性: 36.21279 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 2.9
• LOG S: -3.47
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3