2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]acetamide

• ChemBase ID: 559586
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N[C@H]1C[C@@H](C(=O)N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCSCC1)[C@H]1CC[C@H](C1)NC(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C17H23N3O3S/c1-19-6-2-3-14(19)15(21)16(22)18-13-5-4-12(11-13)17(23)20-7-9-24-10-8-20/h2-3,6,12-13H,4-5,7-11H2,1H3,(H,18,22)/t12-,13+/m0/s1
• InChIKey: RERBVWLSRKNCRM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]acetamide
• IUPAC Traditional name: 2-(1-methylpyrrol-2-yl)-2-oxo-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]acetamide
• Synonyms: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(1R*,3S*)-3-(4-thiomorpholinylcarbonyl)cyclopentyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.777109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7097965
• LogD (pH = 7.4): 0.7097953
• Log P: 0.7097969
• Molar Refractivity: 94.1364 cm^3
• Polarizability: 36.009224 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.21
• LOG S: -2.88
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4