4-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}phenol

• ChemBase编号: 644842
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C23H28N2O3/c1-28-12-11-24-14-17-5-8-21(24)16-25(15-17)23(27)20-4-2-3-19(13-20)18-6-9-22(26)10-7-18/h2-4,6-7,9-10,13,17,21,26H,5,8,11-12,14-16H2,1H3/t17-,21-/m1/s1
• InChIKey: WPKBLRULBZIVDR-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}phenol
• IUPAC传统名: 4-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}phenol
• 别名: 3'-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}biphenyl-4-ol

理论计算性质

JChem

• Acid pKa: 9.871927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31608135
• LogD (pH = 7.4): 2.0884387
• Log P: 2.86071
• 摩尔折射率: 110.9619 cm^3
• 极化性: 43.896904 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5