6-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 624620
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O2/c1-14-4-6-15(7-5-14)17-12-24(13-18(17)23(2)3)20(26)11-9-16-8-10-19(25)22-21-16/h4-7,17-18H,8-13H2,1-3H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: VBWFOVYPXLAXEY-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{3-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Log P: 1.136368
• Molar Refractivity: 102.0146 cm^3
• Polarizability: 39.245205 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.884797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7740374
• LogD (pH = 7.4): -0.030681431

供应商提供(Chembridge)

• Log P: -0.03
• LOG S: -3.08
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1