(1S,5R)-3-benzoyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 333579
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)NCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21(19-9-5-2-6-10-19)24-14-18-11-12-20(16-24)25(15-18)22(27)23-13-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2,(H,23,27)/t18-,20+/m0/s1
• InChIKey: SIMODALTQIXHHR-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5299416
• LogD (pH = 7.4): 2.529942
• Log P: 2.529942
• 摩尔折射率: 105.2585 cm^3
• 极化性: 40.21172 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3