(1R,3S)-3-{[1-(3-chlorophenyl)cyclopropyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 782746
• Molecular Formular: C16H18ClNO3
• Molecular Mass: 307.77202
• Monoisotopic Mass: 307.09752112
• SMILES: C1(NC(=O)[C@@H]2C[C@H](C(=O)O)CC2)(CC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NC1(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClNO3/c17-13-3-1-2-12(9-13)16(6-7-16)18-14(19)10-4-5-11(8-10)15(20)21/h1-3,9-11H,4-8H2,(H,18,19)(H,20,21)/t10-,11+/m0/s1
• InChIKey: JMXZPTYEZOTDFY-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{[1-(3-chlorophenyl)cyclopropyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[1-(3-chlorophenyl)cyclopropyl]carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-({[1-(3-chlorophenyl)cyclopropyl]amino}carbonyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1663284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4523106
• LogD (pH = 7.4): -0.25316843
• Log P: 2.8029168
• Molar Refractivity: 78.7219 cm^3
• Polarizability: 30.91196 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.61
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4