(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 472321
• Molecular Formular: C31H38N4O3
• Molecular Mass: 514.65842
• Monoisotopic Mass: 514.2943911
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NC1CCN(CC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H38N4O3/c1-34-15-12-25(13-16-34)33-26-18-28(31(36)32-14-11-22-9-10-29-30(17-22)38-21-37-29)35(20-26)19-24-7-4-6-23-5-2-3-8-27(23)24/h2-10,17,25-26,28,33H,11-16,18-21H2,1H3,(H,32,36)/t26-,28+/m1/s1
• InChIKey: OXEJVYGYPYXJLM-IAPPQJPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(1-methyl-4-piperidinyl)amino]-1-(1-naphthylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.398441
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0726113
• LogD (pH = 7.4): 0.54806364
• Log P: 3.2577648
• Molar Refractivity: 149.4763 cm^3
• Polarizability: 60.032482 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.73
• LOG S: -3.05
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 8