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

• ChemBase编号: 591721
• 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)c1cc(cc(c1)C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H28N2O2/c1-15-10-16(2)12-19(11-15)24(28)26-14-21(18-4-3-5-20(27)13-18)23-22(26)17-6-8-25(23)9-7-17/h3-5,10-13,17,21-23,27H,6-9,14H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: UPYHAXAJXPTZOZ-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4875389
• LogD (pH = 7.4): 3.2450387
• Log P: 3.7599192
• 摩尔折射率: 112.0414 cm^3
• 极化性: 42.805256 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: 3.15
• LOG S: -4.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2