2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-3-ol

• ChemBase编号: 398329
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C22H25N3O3/c1-28-16-6-4-14(5-7-16)17-13-25(22(27)19-18(26)3-2-10-23-19)20-15-8-11-24(12-9-15)21(17)20/h2-7,10,15,17,20-21,26H,8-9,11-13H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: QQIMHNXNWPMRRC-IOMROCGXSA-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]undecane-5-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-3-ol
• 别名: 2-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.2979364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3241993
• LogD (pH = 7.4): 1.8149663
• Log P: 1.8398104
• 摩尔折射率: 105.8933 cm^3
• 极化性: 40.90355 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.23
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3