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

• ChemBase编号: 693210
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc(c(cc1)O)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C24H28N2O2/c1-15-3-5-17(6-4-15)20-14-26(22-18-9-11-25(12-10-18)23(20)22)24(28)19-7-8-21(27)16(2)13-19/h3-8,13,18,20,22-23,27H,9-12,14H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: OWVAIKVLKDGECV-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• IUPAC传统名: 2-methyl-4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• 别名: 2-methyl-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: 8.9498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1767488
• LogD (pH = 7.4): 2.9304028
• Log P: 3.455949
• 摩尔折射率: 112.0414 cm^3
• 极化性: 42.805965 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: 3.52
• LOG S: -4.37
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2