1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]aziridine-2-carboxylic acid

• ChemBase编号: 829546
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(C(C1)C(=O)O)C(=O)c1oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CC1C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-2-12-10(8-16-5-3-4-6-16)7-13(21-12)14(18)17-9-11(17)15(19)20/h7,11H,2-6,8-9H2,1H3,(H,19,20)
• InChIKey: FUUABLVKPRFOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]aziridine-2-carboxylic acid
• IUPAC传统名: 1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]aziridine-2-carboxylic acid
• 别名: 1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]aziridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.329284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.811306
• LogD (pH = 7.4): -1.8690425
• Log P: -1.8114711
• 摩尔折射率: 76.939 cm^3
• 极化性: 29.028286 Å^3
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.04
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 5