(3S,4R)-3-acetamido-N-ethyl-4-(5-methylfuran-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 733182
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)NCC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CCNC(=O)N1C[C@H]([C@@H](C1)c1ccc(o1)C)NC(=O)C
• InChI: InChI=1S/C14H21N3O3/c1-4-15-14(19)17-7-11(12(8-17)16-10(3)18)13-6-5-9(2)20-13/h5-6,11-12H,4,7-8H2,1-3H3,(H,15,19)(H,16,18)/t11-,12-/m1/s1
• InChIKey: DYIQKPDGBYFILE-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-acetamido-N-ethyl-4-(5-methylfuran-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-acetamido-N-ethyl-4-(5-methylfuran-2-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-N-ethyl-4-(5-methyl-2-furyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.756395
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.38782597
• LogD (pH = 7.4): -0.38782588
• Log P: -0.38782585
• 摩尔折射率: 74.3867 cm^3
• 极化性: 28.408607 Å^3
• 极化表面积: 74.58 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: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.12
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3