N-[(3S,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 372424
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C17H24N4O4/c1-11-4-5-15(24-11)13-8-21(9-14(13)18-12(2)22)10-17-19-16(20-25-17)6-7-23-3/h4-5,13-14H,6-10H2,1-3H3,(H,18,22)/t13-,14-/m1/s1
• InChIKey: PGKNANLMAMHOMF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.609424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85798705
• LogD (pH = 7.4): 0.22118144
• Log P: 0.28701827
• 摩尔折射率: 92.1264 cm^3
• 极化性: 34.78103 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.34
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7