(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(9H-fluoren-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 440388
• Molecular Formular: C29H30N4OS
• Molecular Mass: 482.6397
• Monoisotopic Mass: 482.2140326
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc2c(c3c(C2)cccc3)cc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)Cc1c2cccc1)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C29H30N4OS/c1-18(2)30-28(34)27-15-22(35-29-31-25-9-5-6-10-26(25)32-29)17-33(27)16-19-11-12-24-21(13-19)14-20-7-3-4-8-23(20)24/h3-13,18,22,27H,14-17H2,1-2H3,(H,30,34)(H,31,32)/t22-,27+/m1/s1
• InChIKey: XZDDQWVNEOLIND-AMGIVPHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(9H-fluoren-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(9H-fluoren-2-ylmethyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(9H-fluoren-2-ylmethyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.436329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.249504
• LogD (pH = 7.4): 5.0082593
• Log P: 5.6236105
• Molar Refractivity: 143.106 cm^3
• Polarizability: 57.96967 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 6.13
• LOG S: -6.72
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5