N-[(3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 528204
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=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)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O4/c1-10-5-6-17(27-10)15-8-23(9-16(15)22-13(4)24)18(25)7-14-11(2)20-12(3)21-19(14)26/h5-6,15-16H,7-9H2,1-4H3,(H,22,24)(H,20,21,26)/t15-,16-/m1/s1
• InChIKey: HLKLWZKUQPBHBC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1986314
• LogD (pH = 7.4): -1.204365
• Log P: -1.1985525
• 摩尔折射率: 99.2133 cm^3
• 极化性: 37.46704 Å^3
• 极化表面积: 104.01 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.43
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4