(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 429142
• Molecular Formular: C30H28FN5OS
• Molecular Mass: 525.6396232
• Monoisotopic Mass: 525.19985976
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c3c(ncc2)cccc3)C1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccnc2c1cccc2)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C30H28FN5OS/c31-22-7-5-6-20(16-22)12-14-33-29(37)28-17-23(38-30-34-26-10-3-4-11-27(26)35-30)19-36(28)18-21-13-15-32-25-9-2-1-8-24(21)25/h1-11,13,15-16,23,28H,12,14,17-19H2,(H,33,37)(H,34,35)/t23-,28+/m1/s1
• InChIKey: GHZFUKXEVBTZAF-LXFBAYGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-[2-(3-fluorophenyl)ethyl]-1-(4-quinolinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.436402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9954433
• LogD (pH = 7.4): 4.7602
• Log P: 5.397945
• Molar Refractivity: 148.6285 cm^3
• Polarizability: 59.931023 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.48
• LOG S: -7.17
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8