(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 853508
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1([C@H]2[C@H](CN(c3nnc(cc3)C)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C19H26N6O/c1-15-3-5-18(22-21-15)24-11-7-17-16(13-24)4-6-19(26)25(17)10-2-9-23-12-8-20-14-23/h3,5,8,12,14,16-17H,2,4,6-7,9-11,13H2,1H3/t16-,17+/m0/s1
• InChIKey: QMGHKQRPDCENNC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(6-methylpyridazin-3-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(6-methylpyridazin-3-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4645924
• LogD (pH = 7.4): 0.032722384
• Log P: 0.10182695
• 摩尔折射率: 102.2663 cm^3
• 极化性: 37.875732 Å^3
• 极化表面积: 67.15 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: 0.32
• LOG S: -3.37
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5