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

• ChemBase编号: 709485
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCn3cncc3)CC2)noc(c1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C19H25N5O3/c1-14-11-16(21-27-14)19(26)23-9-5-17-15(12-23)3-4-18(25)24(17)8-2-7-22-10-6-20-13-22/h6,10-11,13,15,17H,2-5,7-9,12H2,1H3/t15-,17+/m0/s1
• InChIKey: WQKUZJKREKORAG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(5-methylisoxazol-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81948924
• LogD (pH = 7.4): -0.35531795
• Log P: -0.28665274
• 摩尔折射率: 100.3178 cm^3
• 极化性: 37.41118 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.32
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5