(4aR,8aS)-1-butyl-6-[(2-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 666691
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(C)cccc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccccc1C
• InChI: InChI=1S/C20H30N2O/c1-3-4-12-22-19-11-13-21(15-18(19)9-10-20(22)23)14-17-8-6-5-7-16(17)2/h5-8,18-19H,3-4,9-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: XUTOANPQKLQELI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-butyl-6-[(2-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-butyl-6-[(2-methylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-butyl-6-(2-methylbenzyl)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): -0.057665426
• LogD (pH = 7.4): 1.3520602
• Log P: 3.2772284
• 摩尔折射率: 95.8779 cm^3
• 极化性: 37.32819 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -1.61
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3