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

• ChemBase编号: 562672
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O2/c21-14-3-1-2-12(17(14)22)13-10-26(20(28)15-4-5-16(27)24-23-15)18-11-6-8-25(9-7-11)19(13)18/h1-3,11,13,18-19H,4-10H2,(H,24,27)/t13-,18+,19+/m0/s1
• InChIKey: PYZFVMUTKSFZNN-MJXNMMHHSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R,6R)-3-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.642217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19053781
• LogD (pH = 7.4): 1.2287451
• Log P: 1.4000864
• 摩尔折射率: 98.259 cm^3
• 极化性: 37.30781 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: -0.01
• LOG S: -3.33
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2