2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 446518
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C19H26N2O2S/c1-20-10-5-8-19(18(20)23)9-11-21(13-19)17(22)16-12-14-6-3-2-4-7-15(14)24-16/h12H,2-11,13H2,1H3
• InChIKey: MINJOVMUUCJSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1652906
• LogD (pH = 7.4): 3.1652908
• Log P: 3.1652908
• Molar Refractivity: 96.4539 cm^3
• Polarizability: 36.49101 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.8
• LOG S: -4.04
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1