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

• ChemBase编号: 664165
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H29N3O/c1-2-16-6-7-19(24-13-16)14-26-15-21(18-4-3-5-20(27)12-18)23-22(26)17-8-10-25(23)11-9-17/h3-7,12-13,17,21-23,27H,2,8-11,14-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: NUAOREWQQZFGSS-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.070518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.015319442
• LogD (pH = 7.4): 1.690877
• Log P: 3.0263603
• 摩尔折射率: 108.593 cm^3
• 极化性: 42.45621 Å^3
• 极化表面积: 39.6 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: 2.44
• LOG S: -1.05
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4