(4aS,8aR)-6-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 844000
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1nc(C)ccc1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)8-11-23-17-9-10-22(12-16(17)5-7-18(23)25)20(27)13-24-19(26)6-4-15(3)21-24/h4,6,14,16-17H,5,7-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: SCJDBPYOUYDADJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.61181
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18135422
• LogD (pH = 7.4): 0.18135469
• Log P: 0.18135469
• 摩尔折射率: 103.8189 cm^3
• 极化性: 39.520123 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.51
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5