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

• ChemBase编号: 508162
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H18ClN3O4/c1-9-3-4-15(25-9)12-7-21(8-14(12)20-10(2)22)17(24)11-5-13(18)16(23)19-6-11/h3-6,12,14H,7-8H2,1-2H3,(H,19,23)(H,20,22)/t12-,14-/m1/s1
• InChIKey: GVKBAEZADHVCAM-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.24266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29878756
• LogD (pH = 7.4): -0.30420104
• Log P: -0.2987172
• 摩尔折射率: 92.2568 cm^3
• 极化性: 34.715084 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: -0.58
• LOG S: -2.67
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 3