8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 438286
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: n1nn(c(n1)C)CCCN1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CC2(CCCN(C2)CCCn2nnnc2C)CCC1=O)C
• InChI: InChI=1S/C17H30N6O/c1-14(2)22-13-17(8-6-16(22)24)7-4-9-21(12-17)10-5-11-23-15(3)18-19-20-23/h14H,4-13H2,1-3H3
• InChIKey: HPEFDBHXXQTXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-8-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.8960104
• LogD (pH = 7.4): -1.3720767
• Log P: 0.3682145
• Molar Refractivity: 107.0353 cm^3
• Polarizability: 35.9916 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: 0.97
• LOG S: -2.47
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5