(2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 328130
• Molecular Formular: C22H23FN2O3S
• Molecular Mass: 414.4930232
• Monoisotopic Mass: 414.14134183
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@@H](C1)Sc1ccc(F)cc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1ccc2c(c1)OCO2)C(=O)NC1CC1
• InChI: InChI=1S/C22H23FN2O3S/c23-15-2-6-17(7-3-15)29-18-10-19(22(26)24-16-4-5-16)25(12-18)11-14-1-8-20-21(9-14)28-13-27-20/h1-3,6-9,16,18-19H,4-5,10-13H2,(H,24,26)/t18-,19-/m0/s1
• InChIKey: CWYSCKONUFXJHW-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-[(4-fluorophenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7731417
• LogD (pH = 7.4): 3.1802382
• Log P: 3.3454459
• Molar Refractivity: 109.9339 cm^3
• Polarizability: 42.95151 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -3.84
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6