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

• ChemBase ID: 700081
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c2c(c(cc1)OC)cccc2)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C29H35N3O4/c1-19(2)32-17-22(31-16-21-9-11-26(34-3)24-7-5-4-6-23(21)24)15-25(32)29(33)30-13-12-20-8-10-27-28(14-20)36-18-35-27/h4-11,14,19,22,25,31H,12-13,15-18H2,1-3H3,(H,30,33)/t22-,25+/m1/s1
• InChIKey: NALLILJYBUZMEP-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-{[(4-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3915319
• LogD (pH = 7.4): 1.753911
• Log P: 3.8466704
• Molar Refractivity: 139.6558 cm^3
• Polarizability: 56.21077 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.59
• LOG S: -3.75
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 7