(2-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)urea

• ChemBase ID: 574481
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: N1(C(=O)CNC(=O)N)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)CNC(=O)N
• InChI: InChI=1S/C20H30N4O4/c1-27-16-6-3-5-15(18(16)28-2)12-23-9-4-7-20(13-23)8-10-24(14-20)17(25)11-22-19(21)26/h3,5-6H,4,7-14H2,1-2H3,(H3,21,22,26)
• InChIKey: ASTZNCABBAHHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethylurea
• Synonyms: N-{2-[7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8693
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6053538
• LogD (pH = 7.4): -0.834521
• Log P: -0.06485208
• Molar Refractivity: 106.0601 cm^3
• Polarizability: 41.112705 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -1.34
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4