4-({[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]amino}methyl)-4-ethylhexanenitrile

• ChemBase ID: 494462
• Molecular Formular: C19H37N3
• Molecular Mass: 307.51718
• Monoisotopic Mass: 307.2987482
• SMILES: N#CCCC(CNC(CN1CCCC1)C(C)(C)C)(CC)CC
• Canonical SMILES: N#CCCC(CNC(C(C)(C)C)CN1CCCC1)(CC)CC
• InChI: InChI=1S/C19H37N3/c1-6-19(7-2,11-10-12-20)16-21-17(18(3,4)5)15-22-13-8-9-14-22/h17,21H,6-11,13-16H2,1-5H3
• InChIKey: SWHZHWNERXQCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]amino}methyl)-4-ethylhexanenitrile
• IUPAC Traditional name: 4-({[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]amino}methyl)-4-ethylhexanenitrile
• Synonyms: 4-({[2,2-dimethyl-1-(1-pyrrolidinylmethyl)propyl]amino}methyl)-4-ethylhexanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1758885
• LogD (pH = 7.4): 0.74057597
• Log P: 4.0519204
• Molar Refractivity: 95.257 cm^3
• Polarizability: 37.92715 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -4.18
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 10