(4aR,8aS)-1-[4-(2-fluorophenyl)benzoyl]-6-[(4-methyl-1H-imidazol-5-yl)methyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 376030
• 分子式: C26H29FN4O
• 平均质量: 432.5330632
• 单一同位素质量: 432.23253979
• SMILES: N1(C(=O)c2ccc(c3c(F)cccc3)cc2)[C@@H]2[C@@H](CN(Cc3c(nc[nH]3)C)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)Cc1[nH]cnc1C)c1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C26H29FN4O/c1-18-24(29-17-28-18)16-30-14-12-25-21(15-30)5-4-13-31(25)26(32)20-10-8-19(9-11-20)22-6-2-3-7-23(22)27/h2-3,6-11,17,21,25H,4-5,12-16H2,1H3,(H,28,29)/t21-,25+/m1/s1
• InChIKey: UPOHLFQDDWQRJE-BWKNWUBXSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[4-(2-fluorophenyl)benzoyl]-6-[(4-methyl-1H-imidazol-5-yl)methyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-[4-(2-fluorophenyl)benzoyl]-6-[(5-methyl-3H-imidazol-4-yl)methyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-[(2'-fluoro-4-biphenylyl)carbonyl]-6-[(4-methyl-1H-imidazol-5-yl)methyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 14.055677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4669171
• LogD (pH = 7.4): 2.3474429
• Log P: 3.1957054
• 摩尔折射率: 125.0557 cm^3
• 极化性: 48.577038 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.31
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4