2-(prop-2-en-1-yl)-9-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 782508
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12C(C(=O)N3CCC4(CN(C(=O)CC4)CC=C)CC3)CCCCn1nnn2
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)C2CCCCn3c2nnn3)CCC1=O
• InChI: InChI=1S/C19H28N6O2/c1-2-10-24-14-19(7-6-16(24)26)8-12-23(13-9-19)18(27)15-5-3-4-11-25-17(15)20-21-22-25/h2,15H,1,3-14H2
• InChIKey: FJLHXYNCRSYDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)-9-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(prop-2-en-1-yl)-9-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.582798
• LogD (pH = 7.4): 0.5827983
• Log P: 0.5827983
• Molar Refractivity: 114.3047 cm^3
• Polarizability: 38.49771 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.25
• LOG S: -3.44
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3