(1S,9R)-11-(3-phenyl-1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 510418
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H20N4O2/c26-19-8-4-7-18-16-9-14(12-25(18)19)11-24(13-16)21(27)17-10-22-23-20(17)15-5-2-1-3-6-15/h1-8,10,14,16H,9,11-13H2,(H,22,23)
• InChIKey: HNAWTCXRIDLQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(3-phenyl-1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(3-phenyl-1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-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

• Acid pKa: 10.807413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5214939
• LogD (pH = 7.4): 1.5213537
• Log P: 1.5215228
• 摩尔折射率: 105.6163 cm^3
• 极化性: 39.72043 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2