(1R,5R)-3-cyclobutanecarbonyl-6-(furan-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 603780
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3occc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccco1
• InChI: InChI=1S/C17H24N2O2/c20-17(14-3-1-4-14)19-10-13-6-7-15(11-19)18(9-13)12-16-5-2-8-21-16/h2,5,8,13-15H,1,3-4,6-7,9-12H2/t13-,15-/m1/s1
• InChIKey: PFGJDHSKKITFEB-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-(furan-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-(furan-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(2-furylmethyl)-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): -0.48257625
• LogD (pH = 7.4): 1.2589946
• Log P: 1.8433542
• 摩尔折射率: 81.1345 cm^3
• 极化性: 31.679358 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.01
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3