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

• ChemBase编号: 612290
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H21F2N3O2/c22-14-8-13(9-15(23)10-14)16-11-26(21(28)18-17(27)2-1-5-24-18)19-12-3-6-25(7-4-12)20(16)19/h1-2,5,8-10,12,16,19-20,27H,3-4,6-7,11H2/t16-,19+,20+/m0/s1
• InChIKey: IAKXDJCKDRYIEE-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.627785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6194328
• LogD (pH = 7.4): 2.6602793
• Log P: 2.6551986
• 摩尔折射率: 99.8629 cm^3
• 极化性: 37.77889 Å^3
• 极化表面积: 56.67 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: 2.88
• LOG S: -4.47
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2