N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-methyl-2-(methylamino)propanamide

• ChemBase ID: 512889
• Molecular Formular: C17H33N3O
• Molecular Mass: 295.46342
• Monoisotopic Mass: 295.26236269
• SMILES: N1(CC(CNC(=O)C(NC)(C)C)CC1)C1CCCCCC1
• Canonical SMILES: CNC(C(=O)NCC1CCN(C1)C1CCCCCC1)(C)C
• InChI: InChI=1S/C17H33N3O/c1-17(2,18-3)16(21)19-12-14-10-11-20(13-14)15-8-6-4-5-7-9-15/h14-15,18H,4-13H2,1-3H3,(H,19,21)
• InChIKey: LFWONFCQLOYKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-methyl-2-(methylamino)propanamide
• IUPAC Traditional name: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-methyl-2-(methylamino)propanamide
• Synonyms: N~1~-[(1-cycloheptylpyrrolidin-3-yl)methyl]-N~2~,2-dimethylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.019428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.509805
• LogD (pH = 7.4): -2.5054414
• Log P: 2.0316026
• Molar Refractivity: 87.8886 cm^3
• Polarizability: 34.849754 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.23
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5