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

• ChemBase编号: 423737
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H26N2O3/c26-14-15-4-6-17(7-5-15)23(28)25-13-20(18-2-1-3-19(27)12-18)22-21(25)16-8-10-24(22)11-9-16/h1-7,12,16,20-22,26-27H,8-11,13-14H2/t20-,21+,22+/m0/s1
• InChIKey: AJRHFWNENWODLP-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.460192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26986986
• LogD (pH = 7.4): 1.4824239
• Log P: 1.9690955
• 摩尔折射率: 108.7749 cm^3
• 极化性: 41.724495 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.28
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3