1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 336696
• Molecular Formular: C24H31F2N5OS
• Molecular Mass: 475.5976464
• Monoisotopic Mass: 475.22173808
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(F)cccc1F
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1F)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H31F2N5OS/c1-16-12-17(2)28-24(27-16)33-18-13-22(23(32)30-9-5-8-29(3)10-11-30)31(14-18)15-19-20(25)6-4-7-21(19)26/h4,6-7,12,18,22H,5,8-11,13-15H2,1-3H3/t18-,22+/m1/s1
• InChIKey: UXZDMPILDKLFER-GCJKJVERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 1-{(4R)-1-(2,6-difluorobenzyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.24282579
• LogD (pH = 7.4): 1.90977
• Log P: 2.5481212
• Molar Refractivity: 128.7777 cm^3
• Polarizability: 48.983852 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -2.76
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5