1-cyclopropyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 548580
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CC(C(=O)N(CCCc2n(ccn2)C)C)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N(CCCc1nccn1C)C
• InChI: InChI=1S/C16H24N4O2/c1-18-9-7-17-14(18)4-3-8-19(2)16(22)12-10-15(21)20(11-12)13-5-6-13/h7,9,12-13H,3-6,8,10-11H2,1-2H3
• InChIKey: KOSDLXWJVSUMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1763495
• LogD (pH = 7.4): -0.4813389
• Log P: -0.44278765
• 摩尔折射率: 83.3128 cm^3
• 极化性: 31.986813 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.98
• LOG S: -1.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6