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

• ChemBase编号: 568960
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2cc(OCC)ccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O3/c1-2-26-19-8-4-7-17(11-19)21(25)23-13-15-9-10-18(23)14-22(12-15)20(24)16-5-3-6-16/h4,7-8,11,15-16,18H,2-3,5-6,9-10,12-14H2,1H3/t15-,18+/m0/s1
• InChIKey: JIIAHLUEZFUEJB-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3388383
• LogD (pH = 7.4): 2.3388398
• Log P: 2.3388398
• 摩尔折射率: 100.2845 cm^3
• 极化性: 38.64523 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4