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

• ChemBase编号: 442839
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[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)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H19N3O4/c1-10-3-5-15(24-10)13-8-20(9-14(13)19-11(2)21)17(23)12-4-6-16(22)18-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,22)(H,19,21)/t13-,14-/m1/s1
• InChIKey: NPCNVLZMBZRAOB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.587125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9595068
• LogD (pH = 7.4): -0.95975286
• Log P: -0.9595029
• 摩尔折射率: 87.4655 cm^3
• 极化性: 32.8109 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.25
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 3