(1S,5R)-6-(4-tert-butylbenzoyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 468773
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)C(C)(C)C)C1CCC1
• InChI: InChI=1S/C23H32N2O2/c1-23(2,3)19-10-8-18(9-11-19)22(27)25-14-16-7-12-20(25)15-24(13-16)21(26)17-5-4-6-17/h8-11,16-17,20H,4-7,12-15H2,1-3H3/t16-,20+/m0/s1
• InChIKey: YFJMBHDRJGWGJI-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-tert-butylbenzoyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-tert-butylbenzoyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-tert-butylbenzoyl)-3-(cyclobutylcarbonyl)-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): 3.684758
• LogD (pH = 7.4): 3.6847594
• Log P: 3.6847594
• 摩尔折射率: 107.7386 cm^3
• 极化性: 41.56659 Å^3
• 极化表面积: 40.62 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: 3.16
• LOG S: -4.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3