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

• ChemBase ID: 320972
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[1-(dimethylcarbamoyl)ethyl]carbamoyl}cyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-{[1-(dimethylcarbamoyl)ethyl]carbamoyl}cyclopropane-1-carboxylate
• Synonyms: methyl 1-({[2-(dimethylamino)-1-methyl-2-oxoethyl]amino}carbonyl)cyclopropanecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.456876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44605806
• LogD (pH = 7.4): -0.4460614
• Log P: -0.446058
• Molar Refractivity: 59.9432 cm^3
• Polarizability: 23.551003 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.02
• LOG S: -1.41
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5