4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,8-dimethylquinoline

• ChemBase编号: 711355
• 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]1CNCC2)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2[C@H]3CCNC[C@@H]2CC3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H23N3O/c1-12-4-3-5-16-17(10-13(2)21-18(12)16)19(23)22-14-6-7-15(22)11-20-9-8-14/h3-5,10,14-15,20H,6-9,11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: JPUQKQNGZWBZOJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,8-dimethylquinoline
• IUPAC传统名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,8-dimethylquinoline
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-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): -0.8077604
• LogD (pH = 7.4): 0.79342407
• Log P: 2.1230474
• 摩尔折射率: 90.986 cm^3
• 极化性: 36.291927 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