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

• ChemBase编号: 637494
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H26N4O3/c1-19-8-10-22-15-7-9-21(12-13(15)3-6-17(22)24)18(25)14-4-5-16(23)20(2)11-14/h4-5,11,13,15,19H,3,6-10,12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: MWLPQFBJVPNYHI-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.703856
• LogD (pH = 7.4): -3.652516
• Log P: -1.5231367
• 摩尔折射率: 95.6436 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 72.96 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: 1
• Log P: -1.37
• LOG S: -1.87
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4