(1S,5R)-3-cyclobutanecarbonyl-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 675469
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O2/c1-14-8-15(2)10-18(9-14)21(25)23-12-16-6-7-19(23)13-22(11-16)20(24)17-4-3-5-17/h8-10,16-17,19H,3-7,11-13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: AMUIAUPTYNQNHC-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(3,5-dimethylbenzoyl)-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): 3.1665444
• LogD (pH = 7.4): 3.1665459
• Log P: 3.1665459
• 摩尔折射率: 99.1551 cm^3
• 极化性: 37.80847 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: 2.39
• LOG S: -3.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2