{4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenyl}methanol

• ChemBase编号: 820204
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H28N2O3/c1-29-20-8-6-17(7-9-20)21-14-26(22-18-10-12-25(13-11-18)23(21)22)24(28)19-4-2-16(15-27)3-5-19/h2-9,18,21-23,27H,10-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: VYNYYLSFQWLKAQ-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.890985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29996663
• LogD (pH = 7.4): 1.4731148
• Log P: 2.2831955
• 摩尔折射率: 113.2572 cm^3
• 极化性: 43.638332 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4