(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase ID: 596644
• Molecular Formular: C24H34N4OS
• Molecular Mass: 426.61796
• Monoisotopic Mass: 426.24533273
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)C/C=C(/CCC=C(C)C)\C)C(=O)N(C)C
• Canonical SMILES: C/C(=C\CN1C[C@H](C[C@H]1C(=O)N(C)C)Sc1nc2c([nH]1)cccc2)/CCC=C(C)C
• InChI: InChI=1S/C24H34N4OS/c1-17(2)9-8-10-18(3)13-14-28-16-19(15-22(28)23(29)27(4)5)30-24-25-20-11-6-7-12-21(20)26-24/h6-7,9,11-13,19,22H,8,10,14-16H2,1-5H3,(H,25,26)/b18-13+/t19-,22-/m0/s1
• InChIKey: NSPPNRHZPGBXKB-AYERGUCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-N,N-dimethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5124094
• LogD (pH = 7.4): 4.194693
• Log P: 4.604617
• Molar Refractivity: 128.3281 cm^3
• Polarizability: 50.58732 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.96
• LOG S: -5.92
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 8