3-[(2R,3R,6R)-5-[4-(dimethylamino)benzoyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 458304
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1ccc(N(C)C)cc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H29N3O2/c1-25(2)19-8-6-17(7-9-19)24(29)27-15-21(18-4-3-5-20(28)14-18)23-22(27)16-10-12-26(23)13-11-16/h3-9,14,16,21-23,28H,10-13,15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: IPYQFGBVTDVAQV-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55596334
• LogD (pH = 7.4): 2.3177645
• Log P: 2.8401814
• 摩尔折射率: 116.3876 cm^3
• 极化性: 44.09441 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.74
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3