5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 715616
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C15H19N3O2/c1-3-6-15(7-4-2)8-5-9-18(15)14(20)12-10-16-11-17-13(12)19/h3-4,10-11H,1-2,5-9H2,(H,16,17,19)
• InChIKey: MATUKWNIVDEJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-[(2,2-diallylpyrrolidin-1-yl)carbonyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.153337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0989277
• LogD (pH = 7.4): 1.0923011
• Log P: 1.0990252
• 摩尔折射率: 77.4853 cm^3
• 极化性: 29.324291 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.83
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5