1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 415954
• Molecular Formular: C16H29N5O2S
• Molecular Mass: 355.49876
• Monoisotopic Mass: 355.20419619
• SMILES: S(=O)(=O)(N1CCN(Cc2n(ccn2)CCC)CCC1)N1CCCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H29N5O2S/c1-2-7-19-12-6-17-16(19)15-18-8-5-11-21(14-13-18)24(22,23)20-9-3-4-10-20/h6,12H,2-5,7-11,13-15H2,1H3
• InChIKey: MKUFJLYXFDOTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(1-propylimidazol-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.66272485
• LogD (pH = 7.4): -0.025896477
• Log P: -0.0015469083
• Molar Refractivity: 95.9486 cm^3
• Polarizability: 37.923496 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.07
• LOG S: -2.15
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4