1-[(4aR,8aS)-1-(quinoxaline-6-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 699165
• 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)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc2c(c1)nccn2)CCOc1ccccc1
• InChI: InChI=1S/C26H28N4O3/c31-25(11-16-33-21-6-2-1-3-7-21)29-15-10-24-20(18-29)5-4-14-30(24)26(32)19-8-9-22-23(17-19)28-13-12-27-22/h1-3,6-9,12-13,17,20,24H,4-5,10-11,14-16,18H2/t20-,24+/m1/s1
• InChIKey: DYDAVTPKSDKLSJ-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(quinoxaline-6-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(quinoxaline-6-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: 6-{[(4aR*,8aS*)-6-(3-phenoxypropanoyl)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): 2.0550292
• LogD (pH = 7.4): 2.0550468
• Log P: 2.0550468
• 摩尔折射率: 123.9918 cm^3
• 极化性: 49.168823 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.37
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5