(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 447430
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)noc(c1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H23N5O3/c1-12-8-15(21-26-12)18(25)22-6-5-16-13(10-22)2-3-17(24)23(16)7-4-14-9-19-11-20-14/h8-9,11,13,16H,2-7,10H2,1H3,(H,19,20)/t13-,16+/m0/s1
• InChIKey: UNTNFJCAFFLDLZ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(5-methyl-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-(5-methyl-1,2-oxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-methylisoxazol-3-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): -1.1180708
• LogD (pH = 7.4): -0.3810571
• Log P: -0.32905167
• 摩尔折射率: 95.2565 cm^3
• 极化性: 35.581066 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: -1.33
• LOG S: -1.97
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4