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

• ChemBase ID: 696627
• Molecular Formular: C15H26N6O
• Molecular Mass: 306.40654
• Monoisotopic Mass: 306.21680948
• SMILES: n1nn(cn1)CCCN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)CCCn2cnnn2)CCC1=O
• InChI: InChI=1S/C15H26N6O/c1-2-20-12-15(5-4-14(20)22)6-10-19(11-7-15)8-3-9-21-13-16-17-18-21/h13H,2-12H2,1H3
• InChIKey: YIZFYEKWUONWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-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): -3.6630483
• LogD (pH = 7.4): -2.2549894
• Log P: -0.32733274
• Molar Refractivity: 98.3298 cm^3
• Polarizability: 32.397625 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: 0.77
• LOG S: -2.09
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5