2-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 528580
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O4/c25-20(7-5-16-4-6-18-19(12-16)28-15-27-18)24-11-9-22(14-24)8-1-10-23(21(22)26)13-17-2-3-17/h4,6,12,17H,1-3,5,7-11,13-15H2
• InChIKey: LJLKEIXPMVEWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)propanoyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0516906
• LogD (pH = 7.4): 2.051692
• Log P: 2.051692
• Molar Refractivity: 103.904 cm^3
• Polarizability: 40.66515 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -3.02
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5