(4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-6-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 703147
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3nccnc3cc2)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C24H32N4O/c29-24-9-7-20-17-27(15-19-6-8-21-22(14-19)26-12-11-25-21)13-10-23(20)28(24)16-18-4-2-1-3-5-18/h6,8,11-12,14,18,20,23H,1-5,7,9-10,13,15-17H2/t20-,23+/m1/s1
• InChIKey: DFUVJNILTZEBPU-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-6-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-6-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(6-quinoxalinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20771436
• LogD (pH = 7.4): 1.4674164
• Log P: 2.8800237
• 摩尔折射率: 114.1005 cm^3
• 极化性: 46.09202 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4