(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 354994
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3nccc3C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)Cn1nccc1C
• InChI: InChI=1S/C19H26N6O2/c1-14-4-7-22-25(14)12-19(27)23-8-6-17-15(11-23)2-3-18(26)24(17)9-5-16-10-20-13-21-16/h4,7,10,13,15,17H,2-3,5-6,8-9,11-12H2,1H3,(H,20,21)/t15-,17+/m0/s1
• InChIKey: DWHXOYNEZMQBMG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[2-(5-methylpyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6205288
• LogD (pH = 7.4): -0.8831964
• Log P: -0.83118695
• 摩尔折射率: 111.9183 cm^3
• 极化性: 38.40353 Å^3
• 极化表面积: 87.12 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: 1
• Log P: 0.19
• LOG S: -3.37
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5