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

• ChemBase ID: 565619
• Molecular Formular: C29H39FN4O3
• Molecular Mass: 510.6433632
• Monoisotopic Mass: 510.30061935
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(F)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)F
• InChI: InChI=1S/C29H39FN4O3/c1-2-12-33-13-9-25(10-14-33)34-19-24(32-18-22-4-3-5-23(30)15-22)17-26(34)29(35)31-11-8-21-6-7-27-28(16-21)37-20-36-27/h3-7,15-16,24-26,32H,2,8-14,17-20H2,1H3,(H,31,35)/t24-,26-/m0/s1
• InChIKey: KMYDWQGXAFCORB-AHWVRZQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7602415
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.162448
• LogD (pH = 7.4): -0.4662593
• Log P: 3.2903204
• Molar Refractivity: 142.5151 cm^3
• Polarizability: 55.830154 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.93
• LOG S: -3.37
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 8