(3S,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 775463
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C18H24N4O2/c1-11(2)24-17-10-22(9-16(17)23)18-19-8-7-15(21-18)14-6-5-12(3)20-13(14)4/h5-8,11,16-17,23H,9-10H2,1-4H3/t16-,17-/m0/s1
• InChIKey: MUFWBYQPEGTRAL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4111489
• LogD (pH = 7.4): 1.8876368
• Log P: 1.8990235
• 摩尔折射率: 92.7618 cm^3
• 极化性: 36.73197 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.31
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4