1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 679796
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)C(=O)c2occc2)[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)C(=O)c1ccco1
• InChI: InChI=1S/C18H22N2O4/c21-16(15-5-2-8-24-15)18(23)20-10-12-6-7-14(20)11-19(9-12)17(22)13-3-1-4-13/h2,5,8,12-14H,1,3-4,6-7,9-11H2/t12-,14+/m0/s1
• InChIKey: UAYRHNWCEORBJR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0596073
• LogD (pH = 7.4): 1.0596086
• Log P: 1.0596086
• 摩尔折射率: 86.4051 cm^3
• 极化性: 33.325954 Å^3
• 极化表面积: 70.83 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.08
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3