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

• ChemBase编号: 693578
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1(nc(c(cc1=O)C)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)c(cc1=O)C)C
• InChI: InChI=1S/C21H32N4O3/c1-14(2)7-10-24-18-8-9-23(12-17(18)5-6-19(24)26)21(28)13-25-20(27)11-15(3)16(4)22-25/h11,14,17-18H,5-10,12-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: TULJUOQINRXYRS-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.611797
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5769047
• LogD (pH = 7.4): 0.5769052
• Log P: 0.5769052
• 摩尔折射率: 108.176 cm^3
• 极化性: 41.355946 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: 1.27
• LOG S: -3.12
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5