4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2,3,6-trimethylquinoline

• ChemBase编号: 427757
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(N1[C@@H]2C[C@H](C1)CCC2)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1C[C@H]3C[C@@H]1CCC3)c(c(n2)C)C
• InChI: InChI=1S/C20H24N2O/c1-12-7-8-18-17(9-12)19(13(2)14(3)21-18)20(23)22-11-15-5-4-6-16(22)10-15/h7-9,15-16H,4-6,10-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: OJWDHNNOFWUAHG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2,3,6-trimethylquinoline
• IUPAC传统名: 4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2,3,6-trimethylquinoline
• 别名: 4-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-2,3,6-trimethylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8213694
• LogD (pH = 7.4): 3.833096
• Log P: 3.8332477
• 摩尔折射率: 92.6782 cm^3
• 极化性: 36.534286 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.29
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1