(1R,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 835492
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: Cc1cc(C(=O)N2C[C@H]3CCC[C@H](C2)C(=O)N3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H23N3O2/c1-12-5-3-8-16-17(9-13(2)21-18(12)16)20(25)23-10-14-6-4-7-15(11-23)22-19(14)24/h3,5,8-9,14-15H,4,6-7,10-11H2,1-2H3,(H,22,24)/t14-,15-/m1/s1
• InChIKey: VRQJEJSZRCYVDP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(2,8-dimethyl-4-quinolinyl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.260051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0484052
• LogD (pH = 7.4): 2.0521982
• Log P: 2.0522468
• 摩尔折射率: 95.7328 cm^3
• 极化性: 37.789978 Å^3
• 极化表面积: 62.3 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: 0.68
• LOG S: -2.24
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1