1-cyclopropyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 747436
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nnc(o2)C)C)C1)C1CC1
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C13H18N4O3/c1-8-14-15-11(20-8)7-16(2)13(19)9-5-12(18)17(6-9)10-3-4-10/h9-10H,3-7H2,1-2H3
• InChIKey: DEDSRIDXOJCNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9691633
• LogD (pH = 7.4): -1.9691632
• Log P: -1.9691632
• 摩尔折射率: 71.3732 cm^3
• 极化性: 26.702162 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.46
• LOG S: -1.29
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4