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

• ChemBase ID: 354787
• Molecular Formular: C19H31N3OS
• Molecular Mass: 349.53394
• Monoisotopic Mass: 349.21878363
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc(sc1)C)CCC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2csc(n2)C)CCC1=O)C
• InChI: InChI=1S/C19H31N3OS/c1-15(2)6-10-22-14-19(8-5-18(22)23)7-4-9-21(13-19)11-17-12-24-16(3)20-17/h12,15H,4-11,13-14H2,1-3H3
• InChIKey: YEOZMJKVJGRQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5640082
• LogD (pH = 7.4): 2.1433954
• Log P: 2.4293408
• Molar Refractivity: 99.1579 cm^3
• Polarizability: 38.76003 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.22
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5