(3S,4S)-4-cyclopropyl-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 511151
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C16H21N3O4/c1-9-5-14(20)19(17-10(9)2)8-15(21)18-6-12(11-3-4-11)13(7-18)16(22)23/h5,11-13H,3-4,6-8H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: OEXXTHLSCDSWLO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9932885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6579212
• LogD (pH = 7.4): -3.3049014
• Log P: -0.1419941
• Molar Refractivity: 82.8373 cm^3
• Polarizability: 31.522503 Å^3
• Polar Surface Area: 90.28 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: -0.31
• LOG S: -2.57
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4