(1R,2R,6S,7S)-4-(2,4-dimethylquinoline-7-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 496591
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: N1(C(=O)c2cc3nc(cc(c3cc2)C)C)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C21H24N2O/c1-12-7-13(2)22-20-9-16(5-6-17(12)20)21(24)23-10-18-14-3-4-15(8-14)19(18)11-23/h5-7,9,14-15,18-19H,3-4,8,10-11H2,1-2H3/t14-,15+,18-,19+
• InChIKey: UXLVJQZBAJLCJM-FDCRZUCXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2,4-dimethylquinoline-7-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2,4-dimethylquinoline-7-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2,4-dimethyl-7-quinolinyl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.269651
• LogD (pH = 7.4): 3.3001788
• Log P: 3.3005826
• 摩尔折射率: 95.0618 cm^3
• 极化性: 37.71773 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.15
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1