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

• ChemBase编号: 501360
• 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(c3nc(cnc3C)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: Cc1cnc(c(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1nc[nH]c1)C
• InChI: InChI=1S/C19H26N6O/c1-13-9-21-14(2)19(23-13)24-7-6-17-15(11-24)3-4-18(26)25(17)8-5-16-10-20-12-22-16/h9-10,12,15,17H,3-8,11H2,1-2H3,(H,20,22)/t15-,17+/m0/s1
• InChIKey: FKNNAIFDPCOXBX-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8367134
• LogD (pH = 7.4): -0.09911714
• Log P: -0.047104288
• 摩尔折射率: 99.7763 cm^3
• 极化性: 37.793007 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4