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

• ChemBase编号: 567286
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H20N4O4/c1-9-3-4-13(24-9)11-7-20(8-12(11)17)14(21)5-10-6-18-16(23)19(2)15(10)22/h3-4,6,11-12H,5,7-8,17H2,1-2H3,(H,18,23)/t11-,12-/m0/s1
• InChIKey: NMZZFMSVAZHFHZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.564657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.167523
• LogD (pH = 7.4): -2.697765
• Log P: -1.4701107
• 摩尔折射率: 85.4667 cm^3
• 极化性: 32.75997 Å^3
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.02
• 极化表面积: 114.33 Å^2
• 可自由旋转的化学键: 3