8-(1H-1,3-benzodiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 685468
• Molecular Formular: C28H33N5O2
• Molecular Mass: 471.59392
• Monoisotopic Mass: 471.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c([nH]1)cccc3)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c([nH]1)cccc2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H33N5O2/c1-19(2)17-32-27(35)33(22-15-20-7-3-4-8-21(20)16-22)26(34)28(32)11-13-31(14-12-28)18-25-29-23-9-5-6-10-24(23)30-25/h3-10,19,22H,11-18H2,1-2H3,(H,29,30)
• InChIKey: WANRARSDWKQJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-1,3-benzodiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1H-1,3-benzodiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1H-benzimidazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9529712
• LogD (pH = 7.4): 3.4633613
• Log P: 3.6930757
• Molar Refractivity: 135.2721 cm^3
• Polarizability: 53.62442 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -5.87
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4