2-butyl-8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 677603
• Molecular Formular: C19H32N4OS
• Molecular Mass: 364.54858
• Monoisotopic Mass: 364.22968266
• SMILES: c1(ncc(s1)CN1CC2(CN(C(=O)CC2)CCCC)CCC1)N(C)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2cnc(s2)N(C)C)CCC1=O
• InChI: InChI=1S/C19H32N4OS/c1-4-5-11-23-15-19(9-7-17(23)24)8-6-10-22(14-19)13-16-12-20-18(25-16)21(2)3/h12H,4-11,13-15H2,1-3H3
• InChIKey: JCERYPASHVJRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19042495
• LogD (pH = 7.4): 1.9641131
• Log P: 2.8625185
• Molar Refractivity: 104.3768 cm^3
• Polarizability: 39.97959 Å^3
• Polar Surface Area: 39.68 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: 1.99
• LOG S: -3.56
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6