N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 466854
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=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)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O4/c1-12-6-7-17(28-12)15-10-23(11-16(15)22-13(2)25)19(26)14-9-21-18-5-3-4-8-24(18)20(14)27/h3-9,15-16H,10-11H2,1-2H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: LDLHUHKFSQETAY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.052513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28610954
• LogD (pH = 7.4): -0.28610927
• Log P: -0.28610927
• 摩尔折射率: 102.4244 cm^3
• 极化性: 38.08774 Å^3
• 极化表面积: 95.22 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: 1
• Log P: 0.01
• LOG S: -3.29
• 极化表面积: 96.92 Å^2
• 可自由旋转的化学键: 3