3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 471727
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H23N3O5/c1-23-12-8-11(9-13(24-2)14(12)25-3)10-20-15(21)17(19-16(20)22)4-6-18-7-5-17/h8-9,18H,4-7,10H2,1-3H3,(H,19,22)
• InChIKey: SXRNVHOIHIQPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(3,4,5-trimethoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.171477
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3224936
• LogD (pH = 7.4): -2.624931
• Log P: -0.42665625
• Molar Refractivity: 90.1412 cm^3
• Polarizability: 35.170612 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.63
• LOG S: -2.29
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5