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

• ChemBase编号: 582265
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Nc3cc(C#N)ccc3)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c23-12-16-5-4-8-19(11-16)24-22(28)26-14-17-9-10-20(26)15-25(13-17)21(27)18-6-2-1-3-7-18/h1-8,11,17,20H,9-10,13-15H2,(H,24,28)/t17-,20+/m0/s1
• InChIKey: LMHMXCSEPLCTOM-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0290575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6791332
• LogD (pH = 7.4): 2.6791325
• Log P: 2.6791334
• 摩尔折射率: 107.9259 cm^3
• 极化性: 40.193443 Å^3
• 极化表面积: 76.44 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.75
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 2