N-[(3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 560733
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O5/c1-11-3-4-15(27-11)13-9-22(10-14(13)19-12(2)23)17(25)6-8-21-7-5-16(24)20-18(21)26/h3-5,7,13-14H,6,8-10H2,1-2H3,(H,19,23)(H,20,24,26)/t13-,14-/m1/s1
• InChIKey: WQYQEVJCUHTUOU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3280611
• LogD (pH = 7.4): -1.3298988
• Log P: -1.3280375
• 摩尔折射率: 95.071 cm^3
• 极化性: 36.176815 Å^3
• 极化表面积: 111.96 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: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.67
• 极化表面积: 117.41 Å^2
• 可自由旋转的化学键: 5