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

• ChemBase编号: 739709
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H28N2O3/c1-28-21-6-5-15(11-20(21)27)13-25-14-19(17-3-2-4-18(26)12-17)23-22(25)16-7-9-24(23)10-8-16/h2-6,11-12,16,19,22-23,26-27H,7-10,13-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: VVBICXDKHGBGIF-WWPVKYPJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.786095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45053855
• LogD (pH = 7.4): 1.0789678
• Log P: 2.421523
• 摩尔折射率: 110.074 cm^3
• 极化性: 42.85153 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.02
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4