(2S,4R)-N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-4-[(4-fluorophenyl)sulfanyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase ID: 509381
• Molecular Formular: C29H32FN3OS
• Molecular Mass: 489.6472832
• Monoisotopic Mass: 489.22501188
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@H](C1)Sc1ccc(F)cc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C29H32FN3OS/c1-19(2)17-33-18-25(35-24-13-10-22(30)11-14-24)16-28(33)29(34)31-23-12-9-21-8-7-20-5-3-4-6-26(20)32-27(21)15-23/h3-6,9-15,19,25,28,32H,7-8,16-18H2,1-2H3,(H,31,34)/t25-,28+/m1/s1
• InChIKey: JOVUFQLXYLFXAM-NAKRPHOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-4-[(4-fluorophenyl)sulfanyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-4-[(4-fluorophenyl)sulfanyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-[(4-fluorophenyl)thio]-1-isobutyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.298073
• LogD (pH = 7.4): 6.065549
• Log P: 6.797089
• Molar Refractivity: 144.4122 cm^3
• Polarizability: 54.718037 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 7.38
• LOG S: -7.6
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5