3-[(2R,3R,6R)-5-(3,5-difluoropyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 786021
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O2/c22-14-9-17(23)18(24-10-14)21(28)26-11-16(13-2-1-3-15(27)8-13)20-19(26)12-4-6-25(20)7-5-12/h1-3,8-10,12,16,19-20,27H,4-7,11H2/t16-,19+,20+/m0/s1
• InChIKey: VGWGWMHWGQWSCA-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(3,5-difluoropyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(3,5-difluoropyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(3,5-difluoropyridin-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.453832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20251085
• LogD (pH = 7.4): 1.896206
• Log P: 2.2064052
• 摩尔折射率: 99.8629 cm^3
• 极化性: 37.77873 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: 1.22
• LOG S: -2.47
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2