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

• ChemBase编号: 858360
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H26N2O2/c1-15-5-7-17(8-6-15)23(27)25-14-20(18-3-2-4-19(26)13-18)22-21(25)16-9-11-24(22)12-10-16/h2-8,13,16,20-22,26H,9-12,14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: KLIBOLRGPYXNJV-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4609585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9892796
• LogD (pH = 7.4): 2.744738
• Log P: 3.2479243
• 摩尔折射率: 107.0002 cm^3
• 极化性: 41.03966 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2