(2S,4R)-4-amino-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 376673
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1oc(cc1)SC1CCCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)SC1CCCCC1)N
• InChI: InChI=1S/C17H27N3O2S/c1-19-17(21)15-9-12(18)10-20(15)11-13-7-8-16(22-13)23-14-5-3-2-4-6-14/h7-8,12,14-15H,2-6,9-11,18H2,1H3,(H,19,21)/t12-,15+/m1/s1
• InChIKey: FPQUPJZVVLWLGL-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-{[5-(cyclohexylthio)-2-furyl]methyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4599487
• LogD (pH = 7.4): -0.3953898
• Log P: 1.542003
• Molar Refractivity: 93.1816 cm^3
• Polarizability: 37.000496 Å^3
• Polar Surface Area: 71.5 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: 1.73
• LOG S: -3.14
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5