5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2-methylphenol

• ChemBase编号: 706885
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cc(c(cc1)C)O
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C24H28N2O3/c1-15-3-4-18(13-21(15)27)24(28)26-14-20(16-5-7-19(29-2)8-6-16)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: NPYSMBXQVRLKOZ-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2-methylphenol
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.233229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6773828
• LogD (pH = 7.4): 2.4439132
• Log P: 2.9937353
• 摩尔折射率: 113.4634 cm^3
• 极化性: 43.55281 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3