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

• ChemBase编号: 723454
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H18N4O2/c24-18-6-2-4-16-14-9-13(11-22(16)18)10-21(12-14)19(25)17-5-1-3-15-7-8-20-23(15)17/h1-8,13-14H,9-12H2/t13-,14+/m1/s1
• InChIKey: YHMVPOLHCKJIEM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{pyrazolo[1,5-a]pyridine-7-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{pyrazolo[1,5-a]pyridine-7-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(pyrazolo[1,5-a]pyridin-7-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): 0.6341468
• LogD (pH = 7.4): 0.6342007
• Log P: 0.6342014
• 摩尔折射率: 106.9621 cm^3
• 极化性: 35.588078 Å^3
• 极化表面积: 57.92 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: 0.1
• LOG S: -3.03
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 1