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

• ChemBase编号: 375919
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]cc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C17H22N6O2/c24-16-2-1-12-10-22(17(25)14-3-6-20-21-14)7-5-15(12)23(16)8-4-13-9-18-11-19-13/h3,6,9,11-12,15H,1-2,4-5,7-8,10H2,(H,18,19)(H,20,21)/t12-,15+/m0/s1
• InChIKey: AGFKEANYIJQUGX-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.320288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3780019
• LogD (pH = 7.4): -0.6414967
• Log P: -0.5889744
• 摩尔折射率: 92.3522 cm^3
• 极化性: 34.614914 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -1.76
• LOG S: -1.5
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4