2-{2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 718683
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C16H24N4O3/c1-12-3-4-14(22)20(18-12)9-15(23)19-8-5-13-16(10-19,11-21)6-2-7-17-13/h3-4,13,17,21H,2,5-11H2,1H3/t13-,16-/m1/s1
• InChIKey: IKPIRSJXGCLVCQ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.922836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8511157
• LogD (pH = 7.4): -3.9547524
• Log P: -1.6491308
• 摩尔折射率: 86.5941 cm^3
• 极化性: 33.104126 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.49
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3