5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 776649
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C17H25N3O2/c1-5-8-17(9-6-2)10-7-11-20(17)15(21)14-12(3)18-16(22)19-13(14)4/h5-6,12H,1-2,7-11H2,3-4H3,(H2,18,19,22)
• InChIKey: JCSZEZZHNIZPAG-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]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-[(2,2-diallylpyrrolidin-1-yl)carbonyl]-4,6-dimethyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.765969
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2061628
• LogD (pH = 7.4): 1.206165
• Log P: 1.2061666
• 摩尔折射率: 88.604 cm^3
• 极化性: 33.411907 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5