1-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 822494
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H20N4O3/c1-2-3-9-6-17(7-10(9)14)12(19)8-16-5-4-11(18)15-13(16)20/h4-5,9-10H,2-3,6-8,14H2,1H3,(H,15,18,20)/t9-,10-/m0/s1
• InChIKey: BFQPATLJGSLINW-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.913894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9732263
• LogD (pH = 7.4): -2.975233
• Log P: -1.5288453
• 摩尔折射率: 72.701 cm^3
• 极化性: 28.192673 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.04
• 极化表面积: 101.19 Å^2
• 可自由旋转的化学键: 4