(4aR,8aS)-6-(4-fluorobenzoyl)-1-[4-(morpholin-4-yl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 708843
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)[C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C26H30FN3O3/c27-22-7-3-19(4-8-22)25(31)29-13-11-24-21(18-29)2-1-12-30(24)26(32)20-5-9-23(10-6-20)28-14-16-33-17-15-28/h3-10,21,24H,1-2,11-18H2/t21-,24+/m1/s1
• InChIKey: MHGSQVGOMFNPAC-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(4-fluorobenzoyl)-1-[4-(morpholin-4-yl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(4-fluorobenzoyl)-1-[4-(morpholin-4-yl)benzoyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(4-fluorobenzoyl)-1-[4-(4-morpholinyl)benzoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.861716
• LogD (pH = 7.4): 2.8617177
• Log P: 2.861718
• 摩尔折射率: 126.3279 cm^3
• 极化性: 47.01153 Å^3
• 极化表面积: 53.09 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: 2.59
• LOG S: -4.95
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3