1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 795050
• Molecular Formular: C26H32F3N3O2S
• Molecular Mass: 507.6113896
• Monoisotopic Mass: 507.21673294
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1C(F)(F)F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C26H32F3N3O2S/c1-30-12-5-13-31(15-14-30)25(33)24-16-22(35-21-10-8-20(34-2)9-11-21)18-32(24)17-19-6-3-4-7-23(19)26(27,28)29/h3-4,6-11,22,24H,5,12-18H2,1-2H3/t22-,24+/m1/s1
• InChIKey: DLRSAAFQPMDAQZ-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 1-{(4R)-4-[(4-methoxyphenyl)thio]-1-[2-(trifluoromethyl)benzyl]-L-prolyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19704539
• LogD (pH = 7.4): 3.2009606
• Log P: 3.9648786
• Molar Refractivity: 134.9885 cm^3
• Polarizability: 51.341545 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.99
• LOG S: -3.17
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5