(1R,3S)-3-({2-[2-(propan-2-yloxy)phenyl]ethyl}carbamoyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 529623
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCc1c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1CCNC(=O)[C@H]1CC[C@H](C1)C(=O)O)C
• InChI: InChI=1S/C18H25NO4/c1-12(2)23-16-6-4-3-5-13(16)9-10-19-17(20)14-7-8-15(11-14)18(21)22/h3-6,12,14-15H,7-11H2,1-2H3,(H,19,20)(H,21,22)/t14-,15+/m0/s1
• InChIKey: VBNNFJTUGKGORW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-({2-[2-(propan-2-yloxy)phenyl]ethyl}carbamoyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[2-(2-isopropoxyphenyl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-({[2-(2-isopropoxyphenyl)ethyl]amino}carbonyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.15196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3496578
• LogD (pH = 7.4): -0.3516507
• Log P: 2.7139118
• Molar Refractivity: 87.2019 cm^3
• Polarizability: 34.104683 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.32
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7