(4aS,8aR)-1-(3-hydroxypropyl)-6-{pyrazolo[1,5-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 691789
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1C[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)c1cc2n(n1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-11-3-8-22-17-7-10-21(13-14(17)5-6-18(22)25)19(26)16-12-15-4-1-2-9-23(15)20-16/h1-2,4,9,12,14,17,24H,3,5-8,10-11,13H2/t14-,17+/m0/s1
• InChIKey: AEJIDULMIWCOCW-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-{pyrazolo[1,5-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-{pyrazolo[1,5-a]pyridine-2-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(pyrazolo[1,5-a]pyridin-2-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): 0.082147315
• LogD (pH = 7.4): 0.08214875
• Log P: 0.082148775
• 摩尔折射率: 107.9978 cm^3
• 极化性: 37.439304 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.75
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4