4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenol

• ChemBase编号: 346653
• 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)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1ccc(cc1)O
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C23H26N2O2/c1-15-2-4-16(5-3-15)20-14-25(23(27)18-6-8-19(26)9-7-18)21-17-10-12-24(13-11-17)22(20)21/h2-9,17,20-22,26H,10-14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: NAUYNJCQZRRAMR-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• IUPAC传统名: 4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• 别名: 4-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.699175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68549436
• LogD (pH = 7.4): 2.4216046
• Log P: 2.8081307
• 摩尔折射率: 107.0002 cm^3
• 极化性: 41.03937 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: 3.06
• LOG S: -3.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2