2-{8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase ID: 661405
• Molecular Formular: C22H29ClN4O5
• Molecular Mass: 464.94246
• Monoisotopic Mass: 464.18264773
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2OCOc2cc1Cl)CC(=O)N)C
• InChI: InChI=1S/C22H29ClN4O5/c1-14(2)3-6-27-21(30)26(12-19(24)28)20(29)22(27)4-7-25(8-5-22)11-15-9-17-18(10-16(15)23)32-13-31-17/h9-10,14H,3-8,11-13H2,1-2H3,(H2,24,28)
• InChIKey: FGDFZLGDMHCJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC Traditional name: 2-{8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• Synonyms: 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.892123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5168028
• LogD (pH = 7.4): 1.1251985
• Log P: 1.485795
• Molar Refractivity: 117.8437 cm^3
• Polarizability: 46.087383 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.49
• LOG S: -2.27