methyl 1-{[1-(dimethylcarbamoyl)ethyl]carbamoyl}cyclopropane-1-carboxylate

• ChemBase编号: 320972
• 分子式: C11H18N2O4
• 平均质量: 242.27162
• 单一同位素质量: 242.12665707
• SMILES: C1(C(=O)NC(C(=O)N(C)C)C)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)NC(C(=O)N(C)C)C
• InChI: InChI=1S/C11H18N2O4/c1-7(8(14)13(2)3)12-9(15)11(5-6-11)10(16)17-4/h7H,5-6H2,1-4H3,(H,12,15)
• InChIKey: JIBOMCXGDXWNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[1-(dimethylcarbamoyl)ethyl]carbamoyl}cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-{[1-(dimethylcarbamoyl)ethyl]carbamoyl}cyclopropane-1-carboxylate
• 别名: methyl 1-({[2-(dimethylamino)-1-methyl-2-oxoethyl]amino}carbonyl)cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 12.456876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44605806
• LogD (pH = 7.4): -0.4460614
• Log P: -0.446058
• 摩尔折射率: 59.9432 cm^3
• 极化性: 23.551003 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -1.41
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5