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

• ChemBase编号: 637901
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)N(CC)CC)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCN(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CC
• InChI: InChI=1S/C19H27N3O2/c1-3-20(4-2)19(24)22-13-15-10-11-17(22)14-21(12-15)18(23)16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JOCCSTWLOYVZED-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7427598
• LogD (pH = 7.4): 1.7427608
• Log P: 1.7427608
• 摩尔折射率: 95.0398 cm^3
• 极化性: 36.146904 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.06
• LOG S: -3.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3