(1S,9R)-11-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 329140
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H22N4O2/c24-18-6-3-5-16-14-8-13(11-22(16)18)10-21(12-14)19(25)15-9-20-23-7-2-1-4-17(15)23/h3,5-6,9,13-14H,1-2,4,7-8,10-12H2
• InChIKey: NWPRDWKJLSWZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30520457
• LogD (pH = 7.4): 0.30524218
• Log P: 0.30524266
• 摩尔折射率: 108.6112 cm^3
• 极化性: 35.27395 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.05
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 1