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

• ChemBase编号: 725201
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H22N4O3/c1-2-3-10-8-18(9-11(10)15)13(20)5-7-17-6-4-12(19)16-14(17)21/h4,6,10-11H,2-3,5,7-9,15H2,1H3,(H,16,19,21)/t10-,11-/m0/s1
• InChIKey: LERCEGAYGHAUSJ-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.924305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7362266
• LogD (pH = 7.4): -2.738261
• Log P: -1.2825283
• 摩尔折射率: 77.4004 cm^3
• 极化性: 30.02296 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.15
• 极化表面积: 101.19 Å^2
• 可自由旋转的化学键: 5