1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-1,4-diazepane

• ChemBase ID: 649424
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CC(CC1)COC)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: COCC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C18H27N3O4S/c1-25-14-15-6-10-21(13-15)26(23,24)17-5-2-4-16(12-17)18(22)20-9-3-7-19-8-11-20/h2,4-5,12,15,19H,3,6-11,13-14H2,1H3
• InChIKey: IJLCEGJBOTYSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-{3-[3-(methoxymethyl)pyrrolidin-1-ylsulfonyl]benzoyl}-1,4-diazepane
• Synonyms: 1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.011479
• LogD (pH = 7.4): -1.3785932
• Log P: -0.13257258
• Molar Refractivity: 101.0956 cm^3
• Polarizability: 39.490177 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -3.09
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4