(1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 845460
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)c2cc3c(OCO3)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)c1ccc2c(c1)OCO2)C1CCC1
• InChI: InChI=1S/C20H24N2O4/c23-19(14-2-1-3-14)21-9-13-4-6-16(11-21)22(10-13)20(24)15-5-7-17-18(8-15)26-12-25-17/h5,7-8,13-14,16H,1-4,6,9-12H2/t13-,16+/m0/s1
• InChIKey: WFXHPTCEPSCNCB-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1,3-benzodioxol-5-ylcarbonyl)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7629352
• LogD (pH = 7.4): 1.7629366
• Log P: 1.7629367
• 摩尔折射率: 94.8396 cm^3
• 极化性: 36.782894 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2