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

• ChemBase编号: 673408
• 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)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H28N2O2/c1-16(27)18-7-5-17(6-8-18)14-26-15-22(20-3-2-4-21(28)13-20)24-23(26)19-9-11-25(24)12-10-19/h2-8,13,19,22-24,28H,9-12,14-15H2,1H3/t22-,23+,24+/m0/s1
• InChIKey: DRJMYYPWQAPPGY-RBZQAINGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23310158
• LogD (pH = 7.4): 1.3066698
• Log P: 2.7459486
• 摩尔折射率: 112.0327 cm^3
• 极化性: 43.47742 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4