2-(3-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: 629342
• 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)Cc1cc(O)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C24H28N2O3/c1-29-20-7-5-17(6-8-20)21-15-26(22(28)14-16-3-2-4-19(27)13-16)23-18-9-11-25(12-10-18)24(21)23/h2-8,13,18,21,23-24,27H,9-12,14-15H2,1H3/t21-,23+,24+/m0/s1
• InChIKey: MSBAQNRWSIYFOL-QPTUXGOLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-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-(3-hydroxyphenyl)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 3-{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: 9.468135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.011480169
• LogD (pH = 7.4): 1.7796054
• Log P: 2.516253
• 摩尔折射率: 112.4736 cm^3
• 极化性: 43.846485 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