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

• ChemBase编号: 390171
• 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)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H28N2O3/c1-29-20-8-4-17(5-9-20)21-15-26(22(28)14-16-2-6-19(27)7-3-16)23-18-10-12-25(13-11-18)24(21)23/h2-9,18,21,23-24,27H,10-15H2,1H3/t21-,23+,24+/m0/s1
• InChIKey: NZQNASSDYZAQJS-QPTUXGOLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.524937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.005813284
• LogD (pH = 7.4): 1.761651
• Log P: 2.5276194
• 摩尔折射率: 112.4736 cm^3
• 极化性: 43.84646 Å^3
• 极化表面积: 53.01 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: 3.14
• LOG S: -4.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4