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

• ChemBase编号: 772310
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)C2CCCCCC2)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C1CCCCCC1
• InChI: InChI=1S/C22H30N2O2/c25-21(18-8-6-3-7-9-18)23-14-17-12-13-20(16-23)24(15-17)22(26)19-10-4-1-2-5-11-19/h3,6-9,17,19-20H,1-2,4-5,10-16H2/t17-,20+/m0/s1
• InChIKey: JRUXAPIRMOFDGU-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4734013
• LogD (pH = 7.4): 3.4734092
• Log P: 3.4734092
• 摩尔折射率: 102.8757 cm^3
• 极化性: 39.804462 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2