(1S,5R)-3-(furan-3-ylmethyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 454172
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cocc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccoc1)C
• InChI: InChI=1S/C17H24N2O2/c1-13(2)5-7-19-16-4-3-15(17(19)20)10-18(11-16)9-14-6-8-21-12-14/h5-6,8,12,15-16H,3-4,7,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CBXRQYJPZBSKCM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(furan-3-ylmethyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(furan-3-ylmethyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-furylmethyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.2274375
• LogD (pH = 7.4): 1.5277526
• Log P: 2.173804
• 摩尔折射率: 83.777 cm^3
• 极化性: 32.163517 Å^3
• 极化表面积: 36.69 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: 2.68
• LOG S: -3.59
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4