(2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 385002
• Molecular Formular: C29H30N4O5S
• Molecular Mass: 546.6373
• Monoisotopic Mass: 546.19369108
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cc(OC)c2c(c1)OCO2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C29H30N4O5S/c1-35-21-6-8-22(9-7-21)39-23-13-24(29(34)30-14-20-16-32-10-4-3-5-27(32)31-20)33(17-23)15-19-11-25(36-2)28-26(12-19)37-18-38-28/h3-12,16,23-24H,13-15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m1/s1
• InChIKey: NFRAMEVSQPGAHF-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(4-methoxyphenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071065
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3614899
• LogD (pH = 7.4): 2.9167757
• Log P: 3.0140853
• Molar Refractivity: 149.4015 cm^3
• Polarizability: 57.91976 Å^3
• Polar Surface Area: 86.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.94
• LOG S: -4.71
• Polar Surface Area: 86.56 Å^2
• Rotatable Bonds: 7