3-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 394610
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1(C(=O)NCC2CN(C/C(=C/CC)/C)CC2)c(cco1)C
• Canonical SMILES: CC/C=C(/CN1CCC(C1)CNC(=O)c1occc1C)\C
• InChI: InChI=1S/C17H26N2O2/c1-4-5-13(2)11-19-8-6-15(12-19)10-18-17(20)16-14(3)7-9-21-16/h5,7,9,15H,4,6,8,10-12H2,1-3H3,(H,18,20)/b13-5+
• InChIKey: PLSDIMNUWXPBBU-WLRTZDKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: 3-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72456664
• LogD (pH = 7.4): 0.83319163
• Log P: 2.5114398
• Molar Refractivity: 86.7537 cm^3
• Polarizability: 32.607346 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.16
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6