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

• ChemBase编号: 455494
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3nocc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1nocc1
• InChI: InChI=1S/C17H21N5O3/c23-16-2-1-12-10-21(17(24)14-5-8-25-20-14)6-4-15(12)22(16)7-3-13-9-18-11-19-13/h5,8-9,11-12,15H,1-4,6-7,10H2,(H,18,19)/t12-,15+/m0/s1
• InChIKey: PKQBFNDIFDMMPX-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(isoxazol-3-ylcarbonyl)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): -1.3176321
• LogD (pH = 7.4): -0.58061844
• Log P: -0.52861303
• 摩尔折射率: 90.1068 cm^3
• 极化性: 33.826595 Å^3
• 极化表面积: 95.33 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: 5
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.48
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4