{4-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol

• ChemBase编号: 486561
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2ccc(cc2)CO)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-15-16-6-9-19(10-7-16)22(27)24-13-17-8-11-20(24)14-23(12-17)21(26)18-4-2-1-3-5-18/h1-7,9-10,17,20,25H,8,11-15H2/t17-,20+/m0/s1
• InChIKey: LZGIPBRQODDYGF-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• IUPAC传统名: {4-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• 别名: (4-{[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.891057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0021627
• LogD (pH = 7.4): 2.002163
• Log P: 2.002163
• 摩尔折射率: 104.5589 cm^3
• 极化性: 39.475075 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3