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

• ChemBase编号: 610837
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cn(nc3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H28N6O2/c1-24-12-15(10-23-24)2-4-19(27)25-8-7-18-16(13-25)3-5-20(28)26(18)9-6-17-11-21-14-22-17/h10-12,14,16,18H,2-9,13H2,1H3,(H,21,22)/t16-,18+/m0/s1
• InChIKey: XYAOZFBOUFADPG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[3-(1-methylpyrazol-4-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]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): -1.2155372
• LogD (pH = 7.4): -0.47842136
• Log P: -0.42641464
• 摩尔折射率: 116.5926 cm^3
• 极化性: 40.235558 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: -0.19
• LOG S: -3.15
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6