(2R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 461192
• 分子式: C12H20N2O3
• 平均质量: 240.2988
• 单一同位素质量: 240.14739251
• SMILES: N1(C(=O)C2(COC)CCC2)[C@@H](C(=O)N)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C12H20N2O3/c1-17-8-12(5-3-6-12)11(16)14-7-2-4-9(14)10(13)15/h9H,2-8H2,1H3,(H2,13,15)/t9-/m1/s1
• InChIKey: VVVBWNDLHFRQBU-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidine-2-carboxamide
• 别名: (2R)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.033304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1514073
• LogD (pH = 7.4): -0.15140721
• Log P: -0.15140721
• 摩尔折射率: 62.4795 cm^3
• 极化性: 24.534912 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.44
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4