(1R,3S)-3-{[2-(pyridin-2-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 470252
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCc1ncccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCc1ccccn1
• InChI: InChI=1S/C14H18N2O3/c17-13(10-4-5-11(9-10)14(18)19)16-8-6-12-3-1-2-7-15-12/h1-3,7,10-11H,4-6,8-9H2,(H,16,17)(H,18,19)/t10-,11+/m0/s1
• InChIKey: ZPCFFLLBTKOWNU-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 27.023 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.948367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5455553
• LogD (pH = 7.4): -2.1885254
• Log P: 0.06524571
• Molar Refractivity: 68.8366 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -0.96