(1R,3S)-3-[cyclopropyl(1H-indol-5-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 613851
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H22N2O3/c22-18(14-2-3-15(10-14)19(23)24)21(16-4-5-16)11-12-1-6-17-13(9-12)7-8-20-17/h1,6-9,14-16,20H,2-5,10-11H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: HESNONZNAQMXDI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-[cyclopropyl(1H-indol-5-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-[cyclopropyl(1H-indol-5-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-{[cyclopropyl(1H-indol-5-ylmethyl)amino]carbonyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4190326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4834871
• LogD (pH = 7.4): -0.2757202
• Log P: 2.5975416
• Molar Refractivity: 90.0107 cm^3
• Polarizability: 36.04109 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.86
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5