(2S,4R)-1-[(2-chlorophenyl)methyl]-4-(cyclooctylamino)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 552328
• Molecular Formular: C23H36ClN3O
• Molecular Mass: 406.00444
• Monoisotopic Mass: 405.25469047
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCCCCCC1)Cc1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NC1CCCCCCC1)C
• InChI: InChI=1S/C23H36ClN3O/c1-17(2)25-23(28)22-14-20(26-19-11-6-4-3-5-7-12-19)16-27(22)15-18-10-8-9-13-21(18)24/h8-10,13,17,19-20,22,26H,3-7,11-12,14-16H2,1-2H3,(H,25,28)/t20-,22+/m1/s1
• InChIKey: ODOVUXDUCPAKMV-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(cyclooctylamino)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(cyclooctylamino)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2-chlorobenzyl)-4-(cyclooctylamino)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4165138
• LogD (pH = 7.4): 1.9031023
• Log P: 4.6709495
• Molar Refractivity: 116.6289 cm^3
• Polarizability: 46.3046 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.51
• LOG S: -3.45
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5