3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3,4-dihydropteridin-4-one

• ChemBase编号: 735039
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(=O)c2c(ncn1CCC1=CC[C@@H]3C([C@H]1C3)(C)C)nccn2
• Canonical SMILES: O=c1n(CCC2=CC[C@H]3C[C@@H]2C3(C)C)cnc2c1nccn2
• InChI: InChI=1S/C17H20N4O/c1-17(2)12-4-3-11(13(17)9-12)5-8-21-10-20-15-14(16(21)22)18-6-7-19-15/h3,6-7,10,12-13H,4-5,8-9H2,1-2H3/t12-,13-/m0/s1
• InChIKey: GRLZKLVJSZUIQM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3,4-dihydropteridin-4-one
• IUPAC传统名: 3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}pteridin-4-one
• 别名: 3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}pteridin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8215092
• LogD (pH = 7.4): 1.8215095
• Log P: 1.8215095
• 摩尔折射率: 86.4145 cm^3
• 极化性: 31.76792 Å^3
• 极化表面积: 58.45 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: 1.97
• LOG S: -3.04
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3