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

• ChemBase编号: 513893
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(N1[C@H]2CC[C@@H]1CNC2)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C19H23N3O/c1-3-13-4-7-18-16(9-13)17(8-12(2)21-18)19(23)22-14-5-6-15(22)11-20-10-14/h4,7-9,14-15,20H,3,5-6,10-11H2,1-2H3/t14-,15+
• InChIKey: GWLHDGQGCJUSIQ-GASCZTMLSA-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]-6-ethyl-2-methylquinoline
• IUPAC传统名: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-6-ethyl-2-methylquinoline
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-6-ethyl-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0947223
• LogD (pH = 7.4): 1.830844
• Log P: 2.5076563
• 摩尔折射率: 90.7216 cm^3
• 极化性: 36.2897 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.01
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2