(1S,5R)-3-acetyl-N-(2-phenylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 497046
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)Nc2c(c3ccccc3)cccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16(26)24-13-17-11-12-19(15-24)25(14-17)22(27)23-21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-10,17,19H,11-15H2,1H3,(H,23,27)/t17-,19+/m0/s1
• InChIKey: AKICVDRCVKLIPX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-acetyl-N-(2-phenylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-acetyl-N-(2-phenylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-acetyl-N-2-biphenylyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.754673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.616088
• LogD (pH = 7.4): 2.6160865
• Log P: 2.6160882
• 摩尔折射率: 106.67 cm^3
• 极化性: 41.786594 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2