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

• ChemBase编号: 424276
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H21F2N3O2/c22-15-7-14(8-16(23)9-15)17-11-26(21(28)13-1-2-18(27)24-10-13)19-12-3-5-25(6-4-12)20(17)19/h1-2,7-10,12,17,19-20H,3-6,11H2,(H,24,27)/t17-,19+,20+/m0/s1
• InChIKey: CNZYCTZWCTZSON-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40464285
• LogD (pH = 7.4): 1.0949737
• Log P: 1.3147075
• 摩尔折射率: 101.1412 cm^3
• 极化性: 37.88697 Å^3
• 极化表面积: 52.65 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: 1.18
• LOG S: -3.02
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2