4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 517088
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2CN(C(=O)C2)Cc2ncccc2)CCC1)C
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N4O4S/c1-26(24,25)21-8-4-7-19(9-10-21)17(23)14-11-16(22)20(12-14)13-15-5-2-3-6-18-15/h2-3,5-6,14H,4,7-13H2,1H3
• InChIKey: ZDJYBKXYMXEXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1372733
• LogD (pH = 7.4): -2.1198142
• Log P: -2.1195867
• Molar Refractivity: 95.5773 cm^3
• Polarizability: 37.886765 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.05
• LOG S: -1.09
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 3