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

• ChemBase ID: 690670
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-2-27-23(30)28(21-15-19-5-3-4-6-20(19)16-21)22(29)24(27)9-13-26(14-10-24)17-18-7-11-25-12-8-18/h3-8,11-12,21H,2,9-10,13-17H2,1H3
• InChIKey: GGXWTGUNRDHGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(4-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47973895
• LogD (pH = 7.4): 1.2952366
• Log P: 2.2284834
• Molar Refractivity: 115.8821 cm^3
• Polarizability: 44.714172 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.99
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3