3-benzyl-8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 427827
• Molecular Formular: C23H24ClN3O4
• Molecular Mass: 441.90736
• Monoisotopic Mass: 441.14553394
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H24ClN3O4/c1-25-22(29)27(13-16-5-3-2-4-6-16)21(28)23(25)7-9-26(10-8-23)14-17-11-19-20(12-18(17)24)31-15-30-19/h2-6,11-12H,7-10,13-15H2,1H3
• InChIKey: CCEPCZDXGJUJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.91852754
• LogD (pH = 7.4): 2.563472
• Log P: 2.9283092
• Molar Refractivity: 116.1273 cm^3
• Polarizability: 45.186737 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.94
• LOG S: -3.35
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4