1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-3-(morpholin-4-yl)propan-1-one

• ChemBase ID: 398469
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)CCN2CCOCC2)CC(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C19H28N2O2/c1-19(2)15-21(14-17(19)16-6-4-3-5-7-16)18(22)8-9-20-10-12-23-13-11-20/h3-7,17H,8-15H2,1-2H3
• InChIKey: LWWKBERYATYOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-3-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-3-(morpholin-4-yl)propan-1-one
• Synonyms: 4-[3-(3,3-dimethyl-4-phenyl-1-pyrrolidinyl)-3-oxopropyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33479568
• LogD (pH = 7.4): 1.7859886
• Log P: 1.9746225
• Molar Refractivity: 92.4395 cm^3
• Polarizability: 36.239117 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -3.69
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4