2-(4-hydroxyphenyl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 459040
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H26N2O3/c26-18-6-4-15(5-7-18)12-21(28)25-14-20(17-2-1-3-19(27)13-17)23-22(25)16-8-10-24(23)11-9-16/h1-7,13,16,20,22-23,26-27H,8-12,14H2/t20-,22+,23+/m0/s1
• InChIKey: FSMSWXOBOFKQBA-MDNUFGMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.197009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.028504215
• LogD (pH = 7.4): 1.7930048
• Log P: 2.2790544
• 摩尔折射率: 107.9913 cm^3
• 极化性: 41.932007 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.48
• LOG S: -3.5
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3