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

• ChemBase编号: 613213
• 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)CCCN)CC2)cn(c(=O)cc1)C
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H26N4O3/c1-20-11-14(4-5-16(20)23)18(25)21-10-7-15-13(12-21)3-6-17(24)22(15)9-2-8-19/h4-5,11,13,15H,2-3,6-10,12,19H2,1H3/t13-,15+/m0/s1
• InChIKey: PVPIBCHSDHYBJE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-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): -4.904279
• LogD (pH = 7.4): -4.179967
• Log P: -1.8957574
• 摩尔折射率: 95.7344 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 86.95 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: -1.39
• LOG S: -1.85
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 4