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

• ChemBase编号: 539039
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H24N2O3/c25-17-6-4-15(5-7-17)22(27)24-13-19(16-2-1-3-18(26)12-16)21-20(24)14-8-10-23(21)11-9-14/h1-7,12,14,19-21,25-26H,8-11,13H2/t19-,20+,21+/m0/s1
• InChIKey: DRMIXXIWQJAIEE-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.530803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1940195
• LogD (pH = 7.4): 1.9113972
• Log P: 2.186801
• 摩尔折射率: 103.9399 cm^3
• 极化性: 39.87347 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.86
• LOG S: -2.87
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2