(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 821774
• Molecular Formular: C26H40ClN3O2
• Molecular Mass: 462.0677
• Monoisotopic Mass: 461.28090522
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCCC1=C(CCCC1(C)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C26H40ClN3O2/c1-19-6-5-12-26(2,3)23(19)11-13-28-22-16-24(25(31)29-14-15-32-4)30(18-22)17-20-7-9-21(27)10-8-20/h7-10,22,24,28H,5-6,11-18H2,1-4H3,(H,29,31)/t22-,24-/m0/s1
• InChIKey: YQSNESRHSBHTPT-UPVQGACJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-chlorobenzyl)-N-(2-methoxyethyl)-4-{[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83570576
• LogD (pH = 7.4): 1.5547234
• Log P: 4.0679293
• Molar Refractivity: 132.8675 cm^3
• Polarizability: 52.274113 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 6.07
• LOG S: -4.25
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9