5-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-5-(thiophen-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 459835
• Molecular Formular: C24H30FN3O2S
• Molecular Mass: 443.5773032
• Monoisotopic Mass: 443.20427644
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cscc2)CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCN(CC1)Cc1cccc(c1)F)Cc1ccsc1
• InChI: InChI=1S/C24H30FN3O2S/c25-21-4-1-3-19(15-21)17-27-10-2-11-28(13-12-27)23(30)6-9-24(8-5-22(29)26-24)16-20-7-14-31-18-20/h1,3-4,7,14-15,18H,2,5-6,8-13,16-17H2,(H,26,29)
• InChIKey: YMKDNKVQHUCYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-5-(thiophen-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-5-(thiophen-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-(3-thienylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77273935
• LogD (pH = 7.4): 2.3408647
• Log P: 2.615824
• Molar Refractivity: 121.1902 cm^3
• Polarizability: 46.510956 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -2.59
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7