6-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 334170
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2/c21-14-3-1-12(2-4-14)15-11-25(20(27)16-5-6-17(26)23-22-16)18-13-7-9-24(10-8-13)19(15)18/h1-4,13,15,18-19H,5-11H2,(H,23,26)/t15-,18+,19+/m0/s1
• InChIKey: ZDPKQQKODZFBON-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[(2R*,3R*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.642316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2478925
• LogD (pH = 7.4): 0.5201495
• Log P: 1.2573844
• 摩尔折射率: 98.0426 cm^3
• 极化性: 37.568466 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.23
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2