1-[(4aR,8aR)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 817488
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1[C@H]2[C@@H](CN(C(=O)Cc3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C25H28N4O3/c1-32-22-9-3-2-7-18(22)15-24(30)28-14-11-21-19(16-28)8-6-13-29(21)25(31)20-17-27-12-5-4-10-23(27)26-20/h2-5,7,9-10,12,17,19,21H,6,8,11,13-16H2,1H3/t19-,21-/m1/s1
• InChIKey: SNYVVKDGCADZOP-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
• 别名: (4aR*,8aR*)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-6-[(2-methoxyphenyl)acetyl]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): 1.8196391
• LogD (pH = 7.4): 1.8240638
• Log P: 1.8241205
• 摩尔折射率: 122.6294 cm^3
• 极化性: 46.409805 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3