2-(oxolan-2-ylmethyl)-9-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 737302
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C21H28N6O2/c28-19-8-9-21(16-26(19)15-18-7-4-14-29-18)10-12-25(13-11-21)20-22-23-24-27(20)17-5-2-1-3-6-17/h1-3,5-6,18H,4,7-16H2
• InChIKey: GNFZAKXTABUBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethyl)-9-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(oxolan-2-ylmethyl)-9-(1-phenyl-1,2,3,4-tetrazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1-phenyl-1H-tetrazol-5-yl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.106096
• LogD (pH = 7.4): 2.1060963
• Log P: 2.1060965
• Molar Refractivity: 112.3116 cm^3
• Polarizability: 42.29935 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.16
• LOG S: -3.08
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4