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

• ChemBase ID: 529752
• Molecular Formular: C32H46N4O4
• Molecular Mass: 550.73204
• Monoisotopic Mass: 550.35190597
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C32H46N4O4/c1-5-14-35-15-11-27(12-16-35)36-20-26(34-19-25-7-9-29(38-4)23(3)22(25)2)18-28(36)32(37)33-13-10-24-6-8-30-31(17-24)40-21-39-30/h6-9,17,26-28,34H,5,10-16,18-21H2,1-4H3,(H,33,37)/t26-,28-/m0/s1
• InChIKey: CFRIBHUAEVOHAL-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.261532
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5163813
• LogD (pH = 7.4): -0.0011191658
• Log P: 4.01679
• Molar Refractivity: 158.8443 cm^3
• Polarizability: 62.227055 Å^3
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.6
• LOG S: -3.65
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 8