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

• ChemBase编号: 355502
• 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)C)N1CCC2CC1)C(=O)COc1c(O)cccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)COc1ccccc1O
• InChI: InChI=1S/C24H28N2O3/c1-16-6-8-17(9-7-16)19-14-26(23-18-10-12-25(13-11-18)24(19)23)22(28)15-29-21-5-3-2-4-20(21)27/h2-9,18-19,23-24,27H,10-15H2,1H3/t19-,23+,24+/m0/s1
• InChIKey: ZZHKGYJQOADXHA-WUMKDDEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenoxy)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 2-{2-[(2R*,3R*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethoxy}phenol

理论计算性质

JChem

• Acid pKa: 9.937041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32065445
• LogD (pH = 7.4): 2.087891
• Log P: 2.9457972
• 摩尔折射率: 112.2918 cm^3
• 极化性: 43.774002 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: 3.11
• LOG S: -4.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4