(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 597657
• Molecular Formular: C26H27N5O2S
• Molecular Mass: 473.58988
• Monoisotopic Mass: 473.18854613
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccncc1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O2S/c1-33-24-9-5-2-6-19(24)15-28-25(32)23-14-20(17-31(23)16-18-10-12-27-13-11-18)34-26-29-21-7-3-4-8-22(21)30-26/h2-13,20,23H,14-17H2,1H3,(H,28,32)(H,29,30)/t20-,23+/m1/s1
• InChIKey: PPBLZCGXMYOZFF-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(2-methoxybenzyl)-1-(4-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.43525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8581191
• LogD (pH = 7.4): 3.2709868
• Log P: 3.4335835
• Molar Refractivity: 134.0421 cm^3
• Polarizability: 53.42303 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.66
• LOG S: -4.95
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7