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

• ChemBase编号: 412483
• 分子式: C25H25FN4O2
• 平均质量: 432.4900032
• 单一同位素质量: 432.19615428
• SMILES: N1(C(=O)c2ccc(n3cncc3)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)n1cncc1
• InChI: InChI=1S/C25H25FN4O2/c26-21-7-3-18(4-8-21)24(31)28-14-11-23-20(16-28)2-1-13-30(23)25(32)19-5-9-22(10-6-19)29-15-12-27-17-29/h3-10,12,15,17,20,23H,1-2,11,13-14,16H2/t20-,23+/m1/s1
• InChIKey: HDRSAMGVLBMNFB-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(4-fluorobenzoyl)-1-[4-(1H-imidazol-1-yl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(4-fluorobenzoyl)-1-[4-(imidazol-1-yl)benzoyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(4-fluorobenzoyl)-1-[4-(1H-imidazol-1-yl)benzoyl]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): 2.2600005
• LogD (pH = 7.4): 2.70279
• Log P: 2.735339
• 摩尔折射率: 130.7732 cm^3
• 极化性: 45.60684 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -5.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3