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

• ChemBase编号: 617185
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C24H28N2O2/c1-2-16-6-8-18(9-7-16)24(28)26-15-21(19-4-3-5-20(27)14-19)23-22(26)17-10-12-25(23)13-11-17/h3-9,14,17,21-23,27H,2,10-13,15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: RLZAKMLAZYGTIC-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.460895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4356129
• LogD (pH = 7.4): 3.1908243
• Log P: 3.6926556
• 摩尔折射率: 111.6012 cm^3
• 极化性: 42.88262 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3