(4aR,8aS)-1-(cyclohexylmethyl)-6-(3-phenylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 627817
• 分子式: C24H36N2O
• 平均质量: 368.55544
• 单一同位素质量: 368.28276378
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCCc2ccccc2)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H36N2O/c27-24-14-13-22-19-25(16-7-12-20-8-3-1-4-9-20)17-15-23(22)26(24)18-21-10-5-2-6-11-21/h1,3-4,8-9,21-23H,2,5-7,10-19H2/t22-,23+/m1/s1
• InChIKey: IYGNZRPSEHCRET-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8853945
• LogD (pH = 7.4): 2.1142564
• Log P: 4.287421
• 摩尔折射率: 112.0641 cm^3
• 极化性: 43.97708 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.1
• LOG S: -3.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6