2-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}phenol

• ChemBase编号: 680019
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(O)cccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccc1O
• InChI: InChI=1S/C23H28N2O2/c1-27-19-8-6-16(7-9-19)20-15-25(14-18-4-2-3-5-21(18)26)22-17-10-12-24(13-11-17)23(20)22/h2-9,17,20,22-23,26H,10-15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: DHSDIDAHRMMHCY-MDNUFGMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.261494 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.3351345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31899714
• LogD (pH = 7.4): 1.0439267
• Log P: 1.9744425
• 摩尔折射率: 108.0931 cm^3

Provided by Chembridge

• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.7