(4aS,8aR)-1-(3-hydroxypropyl)-6-(1,2-oxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 493942
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(=O)c2nocc2)C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1nocc1
• InChI: InChI=1S/C15H21N3O4/c19-8-1-6-18-13-4-7-17(10-11(13)2-3-14(18)20)15(21)12-5-9-22-16-12/h5,9,11,13,19H,1-4,6-8,10H2/t11-,13+/m0/s1
• InChIKey: STKFOWHSJPTWRL-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(1,2-oxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(1,2-oxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(isoxazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0832435
• LogD (pH = 7.4): -1.083243
• Log P: -1.083243
• 摩尔折射率: 79.5199 cm^3
• 极化性: 29.903841 Å^3
• 极化表面积: 86.88 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: -2.02
• LOG S: -1.03
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4