methyl 4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate

• ChemBase ID: 498177
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H35N3O4/c1-20(2)18-31-28(35)32(25-16-23-6-4-5-7-24(23)17-25)27(34)29(31)12-14-30(15-13-29)19-21-8-10-22(11-9-21)26(33)36-3/h4-11,20,25H,12-19H2,1-3H3
• InChIKey: DDRBMUYALMXNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• Synonyms: methyl 4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5595663
• LogD (pH = 7.4): 3.326224
• Log P: 4.337128
• Molar Refractivity: 139.0599 cm^3
• Polarizability: 53.716114 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.14
• LOG S: -5.71
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5