(1R,3S)-3-{[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 523546
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: n1c(csc1CNC(=O)[C@@H]1C[C@H](C(=O)O)CC1)c1ccccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N2O3S/c20-16(12-6-7-13(8-12)17(21)22)18-9-15-19-14(10-23-15)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,18,20)(H,21,22)/t12-,13+/m0/s1
• InChIKey: WJODRMJMKNKLIS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-({[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}carbonyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3819633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4256746
• LogD (pH = 7.4): -0.32776543
• Log P: 2.5745738
• Molar Refractivity: 86.1159 cm^3
• Polarizability: 34.77899 Å^3
• Polar Surface Area: 79.29 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: 1.91
• LOG S: -3.24
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5