3H,4H,5H,7H,8H,9H,10H,10aH-pyrido[1,2-a][1,4]diazepine

• ChemBase编号: 110159
• 分子式: C9H16N2
• 平均质量: 152.23674
• 单一同位素质量: 152.13134852
• SMILES: C1CCN2CCCN=CC2C1
• Canonical SMILES: C1N=CC2N(CC1)CCCC2
• InChI: InChI=1S/C9H16N2/c1-2-6-11-7-3-5-10-8-9(11)4-1/h8-9H,1-7H2
• InChIKey: KWPQTFXULUUCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3H,4H,5H,7H,8H,9H,10H,10aH-pyrido[1,2-a][1,4]diazepine
• IUPAC传统名: 3H,4H,5H,7H,8H,9H,10H,10aH-pyrido[1,2-a][1,4]diazepine
• 别名: 1,5-DIAZABICYCLO(5,4,0)UNDEC-5-ENE

登记号

• CAS号: 41015-70-7
• PubChem SID: 162095946
• PubChem CID: 314112

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.9379597
• LogD (pH = 7.4): -1.1070664
• Log P: 0.6966313
• 摩尔折射率: 46.8848 cm^3
• 极化性: 18.109 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05213954

MP Biomedicals Rare Chemical collection