methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 392322
• Molecular Formular: C29H35N5O3
• Molecular Mass: 501.6199
• Monoisotopic Mass: 501.27399001
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(n3nccc3)cc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C29H35N5O3/c1-37-29(36)27-20-24(31-28(35)23-8-10-26(11-9-23)34-16-5-15-30-34)21-33(27)25-13-18-32(19-14-25)17-12-22-6-3-2-4-7-22/h2-11,15-16,24-25,27H,12-14,17-21H2,1H3,(H,31,35)/t24-,27-/m0/s1
• InChIKey: LZLRFSMSKKHWRG-IGKIAQTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-[4-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-[1-(2-phenylethyl)-4-piperidinyl]-4-{[4-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49617815
• LogD (pH = 7.4): 1.0027572
• Log P: 2.9760013
• Molar Refractivity: 144.3982 cm^3
• Polarizability: 56.058132 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.7
• LOG S: -5.47
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8