N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase ID: 709880
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCc1n[nH]c(=O)cc1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C15H22N4O4S/c1-24(22,23)19-8-12(10-2-3-10)13(9-19)16-14(20)6-4-11-5-7-15(21)18-17-11/h5,7,10,12-13H,2-4,6,8-9H2,1H3,(H,16,20)(H,18,21)/t12-,13+/m1/s1
• InChIKey: FOKDJGVDXBNXJB-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6193404
• LogD (pH = 7.4): -1.61964
• 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