(4aS,8aR)-1-(3-hydroxypropyl)-6-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 676037
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1=C(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)CCC(=O)N1C
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C17H26N4O4/c1-19-15(23)6-4-13(18-19)17(25)20-9-7-14-12(11-20)3-5-16(24)21(14)8-2-10-22/h12,14,22H,2-11H2,1H3/t12-,14+/m0/s1
• InChIKey: ZPFCHTHJPCSIRG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7034974
• LogD (pH = 7.4): -1.7034968
• Log P: -1.7034968
• 摩尔折射率: 91.1947 cm^3
• 极化性: 34.929966 Å^3
• 极化表面积: 93.52 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: 5
• 质子供体: 1
• Log P: -3.1
• LOG S: -0.42
• 极化表面积: 93.52 Å^2
• 可自由旋转的化学键: 4