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

• ChemBase ID: 401003
• Molecular Formular: C35H44N4O4
• Molecular Mass: 584.74826
• Monoisotopic Mass: 584.33625591
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C35H44N4O4/c1-2-17-38-18-14-29(15-19-38)39-24-28(37-23-27-7-6-10-31(20-27)43-30-8-4-3-5-9-30)22-32(39)35(40)36-16-13-26-11-12-33-34(21-26)42-25-41-33/h3-12,20-21,28-29,32,37H,2,13-19,22-25H2,1H3,(H,36,40)/t28-,32-/m0/s1
• InChIKey: YRNPRXIPIRQEBH-IUDBTDONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1436405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8307152
• LogD (pH = 7.4): 0.818666
• Log P: 4.6479053
• Molar Refractivity: 168.5395 cm^3
• Polarizability: 66.51532 Å^3
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 5.88
• LOG S: -4.51
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 10