1-{4-[({3-azaspiro[5.5]undecan-9-yl}amino)methyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 820345
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(=O)CCC1)c1ccc(CNC2CCC3(CC2)CCNCC3)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C21H31N3O/c25-20-2-1-15-24(20)19-5-3-17(4-6-19)16-23-18-7-9-21(10-8-18)11-13-22-14-12-21/h3-6,18,22-23H,1-2,7-16H2
• InChIKey: RNJAUAKDPCDHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({3-azaspiro[5.5]undecan-9-yl}amino)methyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-({3-azaspiro[5.5]undecan-9-ylamino}methyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-{4-[(3-azaspiro[5.5]undec-9-ylamino)methyl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3433733
• LogD (pH = 7.4): -3.1707256
• Log P: 2.1067665
• Molar Refractivity: 101.4483 cm^3
• Polarizability: 40.025124 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.72
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4