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

• ChemBase编号: 821640
• 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)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1n[nH]cc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H20F2N4O/c20-13-7-12(8-14(21)9-13)15-10-25(19(26)16-1-4-22-23-16)17-11-2-5-24(6-3-11)18(15)17/h1,4,7-9,11,15,17-18H,2-3,5-6,10H2,(H,22,23)/t15-,17-,18-/m1/s1
• InChIKey: UDZCJHMHCKICJN-KBAYOESNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.292911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73784643
• LogD (pH = 7.4): 2.055457
• Log P: 2.1836548
• 摩尔折射率: 93.7263 cm^3
• 极化性: 34.889977 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: 1.01
• LOG S: -2.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2