4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,8-dimethylquinoline

• ChemBase编号: 768204
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(C3)CC2CCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H31N3O/c1-16-5-3-8-21-22(11-17(2)25-23(16)21)24(28)27-14-19-9-10-20(15-27)26(13-19)12-18-6-4-7-18/h3,5,8,11,18-20H,4,6-7,9-10,12-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: QFENMFKRBKSDRY-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,8-dimethylquinoline
• IUPAC传统名: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,8-dimethylquinoline
• 别名: 4-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36254343
• LogD (pH = 7.4): 1.742077
• Log P: 3.716036
• 摩尔折射率: 112.8983 cm^3
• 极化性: 44.78338 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3