N-[(3R,4S)-4-cyclopropyl-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 617478
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CCc2n[nH]c(=O)cc2)C1)C1CC1)C
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C15H22N4O4S/c1-24(22,23)18-13-9-19(8-12(13)10-2-3-10)15(21)7-5-11-4-6-14(20)17-16-11/h4,6,10,12-13,18H,2-3,5,7-9H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: SYXNTZDMCCFHND-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.146418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6193453
• LogD (pH = 7.4): -1.620026
• Log P: -1.6193365
• Molar Refractivity: 88.2713 cm^3
• Polarizability: 34.510532 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.16
• LOG S: -2.1
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 5