methyl (2S,4R)-1-{[4-(propan-2-yl)phenyl]methyl}-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 856576
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(n3nccc3)cc2)C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(C)C)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H30N4O3/c1-18(2)20-7-5-19(6-8-20)16-29-17-22(15-24(29)26(32)33-3)28-25(31)21-9-11-23(12-10-21)30-14-4-13-27-30/h4-14,18,22,24H,15-17H2,1-3H3,(H,28,31)/t22-,24+/m1/s1
• InChIKey: OHHYHDZPNYKZAT-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-{[4-(propan-2-yl)phenyl]methyl}-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(4-isopropylphenyl)methyl]-4-[4-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(4-isopropylbenzyl)-4-{[4-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3491569
• LogD (pH = 7.4): 3.8915422
• Log P: 3.905543
• Molar Refractivity: 128.3829 cm^3
• Polarizability: 49.729362 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.97
• LOG S: -6.34
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6