1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 473831
• Molecular Formular: C24H32FN5OS
• Molecular Mass: 457.6071832
• Monoisotopic Mass: 457.23115989
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)F)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H32FN5OS/c1-17-12-18(2)27-24(26-17)32-21-14-22(23(31)29-9-5-8-28(3)10-11-29)30(16-21)15-19-6-4-7-20(25)13-19/h4,6-7,12-13,21-22H,5,8-11,14-16H2,1-3H3/t21-,22+/m1/s1
• InChIKey: WFTGXBCEMJPIPT-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 1-[(4R)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(3-fluorobenzyl)-L-prolyl]-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.045367
• LogD (pH = 7.4): 1.7101989
• Log P: 2.405419
• Molar Refractivity: 128.5613 cm^3
• Polarizability: 49.294426 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: 3.44
• LOG S: -2.6
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5