(4aR,8aS)-1-(2,6-dimethylquinoline-4-carbonyl)-6-(4-fluorobenzoyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 547104
• 分子式: C27H28FN3O2
• 平均质量: 445.5285232
• 单一同位素质量: 445.21655537
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)F)CC2)CCC1)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C27H28FN3O2/c1-17-5-10-24-22(14-17)23(15-18(2)29-24)27(33)31-12-3-4-20-16-30(13-11-25(20)31)26(32)19-6-8-21(28)9-7-19/h5-10,14-15,20,25H,3-4,11-13,16H2,1-2H3/t20-,25+/m1/s1
• InChIKey: WQQJSYKQMYQZII-NLFFAJNJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2,6-dimethylquinoline-4-carbonyl)-6-(4-fluorobenzoyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-(2,6-dimethylquinoline-4-carbonyl)-6-(4-fluorobenzoyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-6-(4-fluorobenzoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7695622
• LogD (pH = 7.4): 3.7745566
• Log P: 3.7746205
• 摩尔折射率: 126.3788 cm^3
• 极化性: 48.65334 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 3.74
• LOG S: -6.51
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2