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

• ChemBase编号: 529788
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(c1c(occ1)C)N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H24N2O3/c1-12-16(7-8-23-12)18(22)20-10-13-5-6-15(20)11-19(9-13)17(21)14-3-2-4-14/h7-8,13-15H,2-6,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: YNFGJJAHCUZENG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(2-methyl-3-furoyl)-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): 1.4795086
• LogD (pH = 7.4): 1.4795101
• Log P: 1.4795101
• 摩尔折射率: 86.7358 cm^3
• 极化性: 32.948986 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.98
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2