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

• ChemBase编号: 841752
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCC)CC2)c2n(nc1)cccc2
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-2-3-10-23-17-9-12-22(14-15(17)7-8-19(23)25)20(26)16-13-21-24-11-5-4-6-18(16)24/h4-6,11,13,15,17H,2-3,7-10,12,14H2,1H3/t15-,17+/m0/s1
• InChIKey: SSJOJDQDUXFJIT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-(pyrazolo[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): 1.6503286
• LogD (pH = 7.4): 1.6503396
• Log P: 1.6503397
• 摩尔折射率: 111.0857 cm^3
• 极化性: 38.640648 Å^3
• 极化表面积: 57.92 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: 1.58
• LOG S: -3.13
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4