7-[(3-methylphenyl)methyl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 558312
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)CCn2nnnc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C20H26N6O2/c1-16-4-2-5-17(12-16)13-24-9-3-7-20(19(24)28)8-11-25(14-20)18(27)6-10-26-15-21-22-23-26/h2,4-5,12,15H,3,6-11,13-14H2,1H3
• InChIKey: DVPGPNAFIIKTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-2-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-methylbenzyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8979205
• LogD (pH = 7.4): 0.8979208
• Log P: 0.8979208
• Molar Refractivity: 118.2009 cm^3
• Polarizability: 39.838566 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -3.19
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5