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

• ChemBase编号: 769588
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1cnc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O/c1-12-6-14(9-19-13(12)2)16(21)20-11-18(5)8-15(20)7-17(3,4)10-18/h6,9,15H,7-8,10-11H2,1-5H3/t15-,18-/m1/s1
• InChIKey: YCEYIJATEPYEJI-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8344736
• LogD (pH = 7.4): 2.9085283
• Log P: 2.9095662
• 摩尔折射率: 84.9806 cm^3
• 极化性: 32.750923 Å^3

Provided by Chembridge

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.95