3-[(2R,3R,6R)-5-(3,4-difluorobenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 600923
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(c(cc1)F)F
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H22F2N2O2/c23-18-5-4-15(11-19(18)24)22(28)26-12-17(14-2-1-3-16(27)10-14)21-20(26)13-6-8-25(21)9-7-13/h1-5,10-11,13,17,20-21,27H,6-9,12H2/t17-,20+,21+/m0/s1
• InChIKey: OZRUEJYMVBVPCE-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.855676
• LogD (pH = 7.4): 2.5951347
• Log P: 3.0276704
• 摩尔折射率: 102.3918 cm^3
• 极化性: 38.625893 Å^3
• 极化表面积: 43.78 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: 2.61
• LOG S: -3.65
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2