2-methyl-4-phenyl-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 856996
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC2)CCCn1nnnc1)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)CCCn1cnnn1
• InChI: InChI=1S/C20H28N6O/c1-24-15-20(14-18(19(24)27)17-6-3-2-4-7-17)8-12-25(13-9-20)10-5-11-26-16-21-22-23-26/h2-4,6-7,16,18H,5,8-15H2,1H3
• InChIKey: HGVQSEHTVIOUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-methyl-4-phenyl-9-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-4-phenyl-9-[3-(1H-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3341098
• LogD (pH = 7.4): -0.9084042
• Log P: 0.99264956
• Molar Refractivity: 118.2507 cm^3
• Polarizability: 40.12554 Å^3
• Polar Surface Area: 67.15 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: 1.86
• LOG S: -3.48
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5