1-[(6-methylpyridin-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 691309
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(ccc2)C)CCC1)N1CCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H26N4O2S/c1-15-6-4-7-16(17-15)14-18-8-5-11-20(13-12-18)23(21,22)19-9-2-3-10-19/h4,6-7H,2-3,5,8-14H2,1H3
• InChIKey: UCYBMBOMZSSWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methylpyridin-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(6-methylpyridin-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[(6-methylpyridin-2-yl)methyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7900979
• LogD (pH = 7.4): -0.08713971
• Log P: -0.06408012
• Molar Refractivity: 91.4099 cm^3
• Polarizability: 36.5192 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.51
• LOG S: -0.23
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2