4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 719869
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C19H23N3O/c1-12-3-6-18-16(9-12)17(10-13(2)20-18)19(23)22-8-7-14-4-5-15(11-22)21-14/h3,6,9-10,14-15,21H,4-5,7-8,11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YDXJPZDDVQFGBK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2,6-dimethylquinoline
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-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): -1.1183859
• LogD (pH = 7.4): -0.80754685
• Log P: 2.1230474
• 摩尔折射率: 90.986 cm^3
• 极化性: 36.29046 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: 1.72
• LOG S: -2.92
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1