(1S,3R)-N-[(3,4-difluorophenyl)methyl]-3-[2-(1H-imidazol-1-yl)acetamido]cyclopentane-1-carboxamide

• ChemBase ID: 400310
• Molecular Formular: C18H20F2N4O2
• Molecular Mass: 362.3738064
• Monoisotopic Mass: 362.15543234
• SMILES: C(=O)([C@@H]1C[C@H](NC(=O)Cn2cncc2)CC1)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Cn1cncc1)N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N4O2/c19-15-4-1-12(7-16(15)20)9-22-18(26)13-2-3-14(8-13)23-17(25)10-24-6-5-21-11-24/h1,4-7,11,13-14H,2-3,8-10H2,(H,22,26)(H,23,25)/t13-,14+/m0/s1
• InChIKey: HDEVDIDHRPGESP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N-[(3,4-difluorophenyl)methyl]-3-[2-(1H-imidazol-1-yl)acetamido]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-N-[(3,4-difluorophenyl)methyl]-3-[2-(imidazol-1-yl)acetamido]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-N-(3,4-difluorobenzyl)-3-[(1H-imidazol-1-ylacetyl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.855774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45340705
• LogD (pH = 7.4): 0.9178412
• Log P: 0.9772254
• Molar Refractivity: 91.1304 cm^3
• Polarizability: 34.44745 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 0.18
• LOG S: -3.31