(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-propyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 525389
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C20H28N6O2/c1-2-9-26-18(5-8-23-26)20(28)24-10-7-17-15(13-24)3-4-19(27)25(17)11-6-16-12-21-14-22-16/h5,8,12,14-15,17H,2-4,6-7,9-11,13H2,1H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: PTQFUHWJUOIVRY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-propyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-propylpyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-propyl-1H-pyrazol-5-yl)carbonyl]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): -0.84085023
• LogD (pH = 7.4): -0.1038228
• Log P: -0.051817205
• 摩尔折射率: 117.0903 cm^3
• 极化性: 40.033207 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.6
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6