(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 777595
• Molecular Formular: C23H37ClN4O2
• Molecular Mass: 437.01848
• Monoisotopic Mass: 436.26050412
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1CCN(CC1)CCC)Cc1c(Cl)cccc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NCCOC)Cc1ccccc1Cl
• InChI: InChI=1S/C23H37ClN4O2/c1-3-11-27-12-8-19(9-13-27)26-20-15-22(23(29)25-10-14-30-2)28(17-20)16-18-6-4-5-7-21(18)24/h4-7,19-20,22,26H,3,8-17H2,1-2H3,(H,25,29)/t20-,22-/m0/s1
• InChIKey: WCOIUKKUGACZKY-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2-chlorobenzyl)-N-(2-methoxyethyl)-4-[(1-propyl-4-piperidinyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850998
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3622444
• LogD (pH = 7.4): -0.9018398
• Log P: 2.0683198
• Molar Refractivity: 123.0125 cm^3
• Polarizability: 48.520626 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -1.88
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7