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

• ChemBase编号: 428954
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(c1cc(C)nc2c1cccc2C)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C18H21N3O/c1-11-4-3-5-15-16(8-12(2)19-17(11)15)18(22)21-9-13-6-7-14(10-21)20-13/h3-5,8,13-14,20H,6-7,9-10H2,1-2H3/t13-,14+
• InChIKey: CNIDJRXFOFGVJC-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1475029
• LogD (pH = 7.4): -0.2929083
• Log P: 2.0630877
• 摩尔折射率: 86.1206 cm^3
• 极化性: 34.446316 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