2-butyl-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 517520
• Molecular Formular: C20H33N3OS
• Molecular Mass: 363.56052
• Monoisotopic Mass: 363.23443369
• SMILES: c1(sc(nc1CC)C)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2sc(nc2CC)C)CCC1=O
• InChI: InChI=1S/C20H33N3OS/c1-4-6-12-23-15-20(10-8-19(23)24)9-7-11-22(14-20)13-18-17(5-2)21-16(3)25-18/h4-15H2,1-3H3
• InChIKey: OEMVTSVCILZOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.06180891
• LogD (pH = 7.4): 1.6138053
• Log P: 3.0251954
• Molar Refractivity: 104.134 cm^3
• Polarizability: 40.518574 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -4.88
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6