(4aR,8aS)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-(4-fluorobenzoyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 489541
• 分子式: C23H22ClFN4O2
• 平均质量: 440.8977832
• 单一同位素质量: 440.14153186
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1[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)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C23H22ClFN4O2/c24-17-5-8-21-26-19(14-28(21)13-17)23(31)29-10-1-2-16-12-27(11-9-20(16)29)22(30)15-3-6-18(25)7-4-15/h3-8,13-14,16,20H,1-2,9-12H2/t16-,20+/m1/s1
• InChIKey: ACIMLQNXHBJKPP-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-(4-fluorobenzoyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-(4-fluorobenzoyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)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): 2.7441585
• LogD (pH = 7.4): 2.7483196
• Log P: 2.748373
• 摩尔折射率: 117.136 cm^3
• 极化性: 43.44065 Å^3
• 极化表面积: 57.92 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.89
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2