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

• ChemBase编号: 446245
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C19H23N3O/c1-3-13-4-7-18-16(9-13)17(8-12(2)20-18)19(23)22-10-14-5-6-15(11-22)21-14/h4,7-9,14-15,21H,3,5-6,10-11H2,1-2H3/t14-,15+
• InChIKey: ICQANLYBGKUCSF-GASCZTMLSA-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]-6-ethyl-2-methylquinoline
• IUPAC传统名: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-ethyl-2-methylquinoline
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-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): -0.7040385
• LogD (pH = 7.4): 0.15164629
• Log P: 2.5076563
• 摩尔折射率: 90.7216 cm^3
• 极化性: 36.289726 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