N'-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-N-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase ID: 679707
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: N(C(=O)CCC(=O)NC[C@@H]1[C@H](O)CCCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C18H26N2O3S/c1-24-16-9-5-3-7-14(16)20-18(23)11-10-17(22)19-12-13-6-2-4-8-15(13)21/h3,5,7,9,13,15,21H,2,4,6,8,10-12H2,1H3,(H,19,22)(H,20,23)/t13-,15-/m1/s1
• InChIKey: XYAKRZIVUGHYNV-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-N-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC Traditional name: N'-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-N-[2-(methylsulfanyl)phenyl]succinamide
• Synonyms: N-{[(1R*,2R*)-2-hydroxycyclohexyl]methyl}-N'-[2-(methylthio)phenyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.12572
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.849891
• LogD (pH = 7.4): 1.8498902
• Log P: 1.849891
• Molar Refractivity: 98.6078 cm^3
• Polarizability: 37.775307 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.28
• LOG S: -3.7
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7