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

• ChemBase编号: 530089
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)c2c(cccc2C)C)[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(C)cccc1C
• InChI: InChI=1S/C24H28N2O2/c1-15-5-3-6-16(2)21(15)24(28)26-14-20(18-7-4-8-19(27)13-18)23-22(26)17-9-11-25(23)12-10-17/h3-8,13,17,20,22-23,27H,9-12,14H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: IJRYLWLFWRSOTR-MDNUFGMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4971766
• LogD (pH = 7.4): 3.253396
• Log P: 3.7608323
• 摩尔折射率: 112.0414 cm^3
• 极化性: 42.80707 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