11-(pyrrolidin-1-yl)-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10-tetraen-13-one

• ChemBase编号: 221967
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: n1c([nH]c(=O)c2c1ncc1c2CCC1)N1CCCC1
• Canonical SMILES: O=c1[nH]c(nc2c1c1CCCc1cn2)N1CCCC1
• InChI: InChI=1S/C14H16N4O/c19-13-11-10-5-3-4-9(10)8-15-12(11)16-14(17-13)18-6-1-2-7-18/h8H,1-7H2,(H,15,16,17,19)
• InChIKey: LRYMNTTXQQGTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(pyrrolidin-1-yl)-8,10,12-triazatricyclo[7.4.0.0^2,^6]trideca-1,6,8,10-tetraen-13-one
• IUPAC传统名: 11-(pyrrolidin-1-yl)-8,10,12-triazatricyclo[7.4.0.0^2,^6]trideca-1,6,8,10-tetraen-13-one

登记号

• PubChem SID: 164277877
• PubChem CID: 30464886

理论计算性质

• Acid pKa: 10.700059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8266181
• LogD (pH = 7.4): 1.8267223
• Log P: 1.8269153
• 摩尔折射率: 74.8368 cm^3
• 极化性: 26.523186 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds