(1S,5R)-1,3,3-trimethyl-6-(4-methylpyrimidine-5-carbonyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 454255
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1cncnc1C)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C16H23N3O/c1-11-13(7-17-10-18-11)14(20)19-9-16(4)6-12(19)5-15(2,3)8-16/h7,10,12H,5-6,8-9H2,1-4H3/t12-,16-/m1/s1
• InChIKey: AGWWCXXVBPGSDI-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-(4-methylpyrimidine-5-carbonyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-(4-methylpyrimidine-5-carbonyl)-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[(4-methylpyrimidin-5-yl)carbonyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6902847
• LogD (pH = 7.4): 1.6903067
• Log P: 1.6903069
• 摩尔折射率: 78.7606 cm^3
• 极化性: 30.097343 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.75
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1