N-[(2S)-1-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase ID: 647254
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)[C@@H](NC(=O)C)CCSC)CC2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)N(C)CCNC2=O)NC(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-12(21)18-13(4-11-24-3)14(22)20-8-5-16(6-9-20)15(23)17-7-10-19(16)2/h13H,4-11H2,1-3H3,(H,17,23)(H,18,21)/t13-/m0/s1
• InChIKey: DRVADFNCGCOLAT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• Synonyms: N-[(1S)-1-[(1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-3-(methylthio)propyl]acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.764056
• LogD (pH = 7.4): -1.5781605
• Log P: -1.4898818
• Molar Refractivity: 94.9708 cm^3
• Polarizability: 36.999836 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.51
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5