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

• ChemBase编号: 400826
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: N1(C(=O)c2c(F)cccc2F)[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)c1c(F)cccc1F
• InChI: InChI=1S/C22H22F2N2O2/c23-17-5-2-6-18(24)19(17)22(28)26-12-16(14-3-1-4-15(27)11-14)21-20(26)13-7-9-25(21)10-8-13/h1-6,11,13,16,20-21,27H,7-10,12H2/t16-,20+,21+/m0/s1
• InChIKey: KXSUUAUHNDUWNY-ZLGUVYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0332655
• LogD (pH = 7.4): 2.7272947
• Log P: 3.0381768
• 摩尔折射率: 102.3918 cm^3
• 极化性: 38.631634 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: 1.53
• LOG S: -2.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2