1-[(4aR,8aR)-1-(quinoxaline-6-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 757216
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(C(=O)c2cc3nccnc3cc2)[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)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C26H28N4O3/c1-33-24-7-3-2-5-18(24)16-25(31)29-14-10-23-20(17-29)6-4-13-30(23)26(32)19-8-9-21-22(15-19)28-12-11-27-21/h2-3,5,7-9,11-12,15,20,23H,4,6,10,13-14,16-17H2,1H3/t20-,23-/m1/s1
• InChIKey: AOSOGZWBJOYRPY-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-(quinoxaline-6-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-(quinoxaline-6-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
• 别名: 6-{[(4aR*,8aR*)-6-[(2-methoxyphenyl)acetyl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9777815
• LogD (pH = 7.4): 1.9777989
• Log P: 1.9777992
• 摩尔折射率: 124.5154 cm^3
• 极化性: 49.165176 Å^3
• 极化表面积: 75.63 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: 1.59
• LOG S: -4.16
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3