methyl 3-(3-aminopyrrolidine-1-carbonyl)-5-(cyclobutylmethoxy)benzoate

• ChemBase ID: 440084
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(CC1)N
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCC(C1)N
• InChI: InChI=1S/C18H24N2O4/c1-23-18(22)14-7-13(17(21)20-6-5-15(19)10-20)8-16(9-14)24-11-12-3-2-4-12/h7-9,12,15H,2-6,10-11,19H2,1H3
• InChIKey: AFOIHOBGJVLSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-aminopyrrolidine-1-carbonyl)-5-(cyclobutylmethoxy)benzoate
• IUPAC Traditional name: methyl 3-(3-aminopyrrolidine-1-carbonyl)-5-(cyclobutylmethoxy)benzoate
• Synonyms: methyl 3-[(3-amino-1-pyrrolidinyl)carbonyl]-5-(cyclobutylmethoxy)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4815542
• LogD (pH = 7.4): -0.45106795
• Log P: 1.493408
• Molar Refractivity: 90.4777 cm^3
• Polarizability: 34.920147 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.25
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6