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

• ChemBase编号: 497110
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3nocc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)c1nocc1
• InChI: InChI=1S/C19H22N4O3/c24-18-5-4-14-13-22(19(25)16-8-12-26-21-16)10-7-17(14)23(18)11-6-15-3-1-2-9-20-15/h1-3,8-9,12,14,17H,4-7,10-11,13H2/t14-,17+/m0/s1
• InChIKey: ZCRJVGPNPFUKIY-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(isoxazol-3-ylcarbonyl)-1-(2-pyridin-2-ylethyl)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): 0.328212
• LogD (pH = 7.4): 0.37160015
• Log P: 0.37218457
• 摩尔折射率: 94.9951 cm^3
• 极化性: 36.065002 Å^3
• 极化表面积: 79.54 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: 0
• Log P: -0.91
• LOG S: -1.02
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4