8-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 397244
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H27N3O5/c1-25-23(29)27(15-17-3-6-19(30-2)7-4-17)22(28)24(25)9-11-26(12-10-24)14-18-5-8-20-21(13-18)32-16-31-20/h3-8,13H,9-12,14-16H2,1-2H3
• InChIKey: NQOYZCOQSSJLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxybenzyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4576244
• LogD (pH = 7.4): 1.3164449
• Log P: 2.1665933
• Molar Refractivity: 117.7857 cm^3
• Polarizability: 45.822124 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.08
• LOG S: -2.56
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 4