4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 765462
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: C(=O)(N1[C@H]2CC[C@@H]1CNC2)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C18H21N3O/c1-11-3-6-17-15(7-11)16(8-12(2)20-17)18(22)21-13-4-5-14(21)10-19-9-13/h3,6-8,13-14,19H,4-5,9-10H2,1-2H3/t13-,14+
• InChIKey: GROHVTSISJISMD-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2,6-dimethylquinoline
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34998885
• LogD (pH = 7.4): 1.3862735
• Log P: 2.0630877
• 摩尔折射率: 86.1206 cm^3
• 极化性: 34.44479 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.29
• LOG S: -2.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1