3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

• ChemBase编号: 657846
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H29N3O2/c1-12-15(13(2)21-17(24)20-12)6-7-16(23)22-11-19(5)9-14(22)8-18(3,4)10-19/h14H,6-11H2,1-5H3,(H,20,21,24)/t14-,19-/m1/s1
• InChIKey: DLNPTWXFRPPPDM-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-oxo-3-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]propyl}pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6216245
• LogD (pH = 7.4): 2.6216314
• Log P: 2.6216319
• 摩尔折射率: 93.9314 cm^3
• 极化性: 36.371536 Å^3
• 极化表面积: 66.32 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: 3.01
• LOG S: -4.19
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3