(1S,9R)-11-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 485315
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n12c([C@@H]3CN(Cc4c(n[nH]c4)c4ccc(cc4)F)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H21FN4O/c22-18-6-4-15(5-7-18)21-17(9-23-24-21)13-25-10-14-8-16(12-25)19-2-1-3-20(27)26(19)11-14/h1-7,9,14,16H,8,10-13H2,(H,23,24)
• InChIKey: CGUCLBICDOCNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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: 14.501385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8829201
• LogD (pH = 7.4): 0.7199643
• Log P: 2.307629
• 摩尔折射率: 105.5036 cm^3
• 极化性: 39.89165 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.86
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3