(4aS,8aR)-1-(2-methylpropyl)-6-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 335497
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3ccc(=O)cc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1ccc(=O)cc1)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)11-22-17-7-10-21(12-15(17)3-4-18(22)24)19(25)13-20-8-5-16(23)6-9-20/h5-6,8-9,14-15,17H,3-4,7,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: VJBFNQDLTCBABK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-methylpropyl)-6-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-methylpropyl)-6-[2-(4-oxopyridin-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[(4-oxo-1(4H)-pyridinyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.425684
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54476017
• LogD (pH = 7.4): 0.5447609
• Log P: 0.5447609
• 摩尔折射率: 96.7179 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.5
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4