3-(2H-1,3-benzodioxol-5-yl)-1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)propan-1-one

• ChemBase ID: 415311
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H36N2O3/c1-21(2)24-8-4-23(5-9-24)17-29-14-3-12-28(18-29)13-15-30(19-28)27(31)11-7-22-6-10-25-26(16-22)33-20-32-25/h4-6,8-10,16,21H,3,7,11-15,17-20H2,1-2H3
• InChIKey: MHWVPIMPKNXKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)propanoyl]-7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6820486
• LogD (pH = 7.4): 3.3142004
• Log P: 4.83647
• Molar Refractivity: 130.9341 cm^3
• Polarizability: 51.210552 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.88
• LOG S: -4.61
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5