4-(cyclopropanesulfonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 552533
• Molecular Formular: C18H27FN2O2S
• Molecular Mass: 354.4825832
• Monoisotopic Mass: 354.17772733
• SMILES: S(=O)(=O)(N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)C1CC1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)S(=O)(=O)C1CC1)C
• InChI: InChI=1S/C18H27FN2O2S/c1-14(2)18-13-21(24(22,23)17-8-9-17)11-3-10-20(18)12-15-4-6-16(19)7-5-15/h4-7,14,17-18H,3,8-13H2,1-2H3
• InChIKey: VXMRHPVCKKQMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropanesulfonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 4-(cyclopropanesulfonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• Synonyms: 4-(cyclopropylsulfonyl)-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6755182
• LogD (pH = 7.4): 2.3492246
• Log P: 2.7603703
• Molar Refractivity: 94.478 cm^3
• Polarizability: 37.470886 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -3.66
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4