(4aS,8aR)-1-(3-methylbutyl)-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 718540
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC(C)C)CC2)c2n(nc1)CCCC2
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnn2c1CCCC2)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)8-12-24-18-9-11-23(14-16(18)6-7-20(24)26)21(27)17-13-22-25-10-4-3-5-19(17)25/h13,15-16,18H,3-12,14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: XWZOCQZIHPBYQE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methylbutyl)-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methylbutyl)-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5283628
• LogD (pH = 7.4): 1.5284008
• Log P: 1.5284013
• 摩尔折射率: 117.1609 cm^3
• 极化性: 40.158348 Å^3
• 极化表面积: 58.44 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: 1.9
• LOG S: -3.54
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4