3-methyl-8-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 379611
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H25N5O3/c1-20-12-17(25-16(20)24)7-5-9-21(11-8-17)15(23)14-19-18-13-6-3-2-4-10-22(13)14/h2-12H2,1H3
• InChIKey: HOCAQEBMEPWUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-8-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 3-methyl-8-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 3-methyl-8-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17527072
• LogD (pH = 7.4): 0.1753397
• Log P: 0.17534058
• Molar Refractivity: 92.9238 cm^3
• Polarizability: 34.5489 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.15
• LOG S: -3.17
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 1