N-[(2S)-1-[4-cyclohexyl-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase ID: 438263
• Molecular Formular: C24H36N4O4S
• Molecular Mass: 476.63204
• Monoisotopic Mass: 476.24572665
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)NC(=O)C
• InChI: InChI=1S/C24H36N4O4S/c1-18(29)26-22(10-13-33-2)24(31)27-14-21(32-17-19-8-11-25-12-9-19)15-28(23(30)16-27)20-6-4-3-5-7-20/h8-9,11-12,20-22H,3-7,10,13-17H2,1-2H3,(H,26,29)/t21?,22-/m0/s1
• InChIKey: ADYBMHBNSPSBGM-KEKNWZKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-[4-cyclohexyl-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-[4-cyclohexyl-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• Synonyms: N-[(1S)-1-{[4-cyclohexyl-3-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]carbonyl}-3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614204
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6932762
• LogD (pH = 7.4): 0.79617053
• Log P: 0.79770386
• Molar Refractivity: 128.5602 cm^3
• Polarizability: 50.36575 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -3.13
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 8