(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 836501
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1n[nH]cc1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H20F2N4O/c20-14-3-1-2-12(16(14)21)13-10-25(19(26)15-4-7-22-23-15)17-11-5-8-24(9-6-11)18(13)17/h1-4,7,11,13,17-18H,5-6,8-10H2,(H,22,23)/t13-,17+,18+/m0/s1
• InChIKey: MJAJLBHDLSMALR-MORSLUCNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(1H-pyrazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 10.292892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7642657
• LogD (pH = 7.4): 2.062335
• Log P: 2.1836548
• 摩尔折射率: 93.7263 cm^3
• 极化性: 34.8878 Å^3
• 极化表面积: 52.23 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: 0.88
• LOG S: -2.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2