3-methyl-N-({1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide

• ChemBase ID: 791969
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(Cc2cc3c(cc2C)OCO3)CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)Cc1cc2OCOc2cc1C)C
• InChI: InChI=1S/C19H26N2O3/c1-13(2)6-19(22)20-9-15-4-5-21(10-15)11-16-8-18-17(7-14(16)3)23-12-24-18/h6-8,15H,4-5,9-12H2,1-3H3,(H,20,22)
• InChIKey: ALXPKLJPKDPTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide
• IUPAC Traditional name: 3-methyl-N-({1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide
• Synonyms: 3-methyl-N-({1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41002712
• LogD (pH = 7.4): 1.3266497
• Log P: 2.5252
• Molar Refractivity: 94.9558 cm^3
• Polarizability: 36.57316 Å^3
• Polar Surface Area: 50.8 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: 2.58
• LOG S: -3.81
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5