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

• ChemBase编号: 666816
• 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)c3oncc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccno1
• InChI: InChI=1S/C17H21N5O3/c23-16-2-1-12-10-21(17(24)15-3-6-20-25-15)7-5-14(12)22(16)8-4-13-9-18-11-19-13/h3,6,9,11-12,14H,1-2,4-5,7-8,10H2,(H,18,19)/t12-,14+/m0/s1
• InChIKey: AIDRNTTZBYNUJO-GXTWGEPZSA-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-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1,2-oxazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(isoxazol-5-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): -1.7834814
• LogD (pH = 7.4): -1.0464677
• Log P: -0.9944622
• 摩尔折射率: 90.3563 cm^3
• 极化性: 33.826355 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: -1.99
• LOG S: -1.31
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4