(4aS,8aR)-6-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 711401
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC(C)C)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC(C)C
• InChI: InChI=1S/C22H33N3O3/c1-5-24-16(4)6-8-18(22(24)28)21(27)23-12-11-19-17(14-23)7-9-20(26)25(19)13-10-15(2)3/h6,8,15,17,19H,5,7,9-14H2,1-4H3/t17-,19+/m0/s1
• InChIKey: GDWJWOYLEGLQQS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1632533
• LogD (pH = 7.4): 1.1632546
• Log P: 1.1632546
• 摩尔折射率: 111.9842 cm^3
• 极化性: 42.212376 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.76
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5