N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 441595
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-17-18(6-4-7-19(17)23-11-2-3-12-23)22-20(25)24-13-5-8-21(16-24)9-14-26-15-10-21/h4,6-7H,2-3,5,8-16H2,1H3,(H,22,25)
• InChIKey: RPHZUQDQLDCPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.495627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.068041
• LogD (pH = 7.4): 3.1221137
• Log P: 3.122849
• Molar Refractivity: 106.9629 cm^3
• Polarizability: 39.851105 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.83
• LOG S: -4.22
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2