(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 533119
• Molecular Formular: C30H42N4O3S
• Molecular Mass: 538.74448
• Monoisotopic Mass: 538.29776222
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(SC)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(cc1)SC
• InChI: InChI=1S/C30H42N4O3S/c1-3-14-33-15-11-25(12-16-33)34-20-24(32-19-23-4-7-26(38-2)8-5-23)18-27(34)30(35)31-13-10-22-6-9-28-29(17-22)37-21-36-28/h4-9,17,24-25,27,32H,3,10-16,18-21H2,1-2H3,(H,31,35)/t24-,27-/m0/s1
• InChIKey: GPQZGRVNIAORCE-IGKIAQTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[4-(methylthio)benzyl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7340498
• LogD (pH = 7.4): -0.15454952
• Log P: 3.7758355
• Molar Refractivity: 155.0576 cm^3
• Polarizability: 61.067036 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.35
• LOG S: -3.79
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 8