5-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 691036
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H20N4O3/c1-2-3-8-6-17(7-10(8)14)11(18)4-9-5-15-13(20)16-12(9)19/h5,8,10H,2-4,6-7,14H2,1H3,(H2,15,16,19,20)/t8-,10-/m0/s1
• InChIKey: OTTHYIAAWBZKSS-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{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: 9.865324
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.154958
• LogD (pH = 7.4): -3.1569345
• Log P: -1.7571071
• 摩尔折射率: 72.3432 cm^3
• 极化性: 28.192673 Å^3
• 极化表面积: 104.53 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: 3
• Log P: 0.15
• LOG S: -2.68
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 4