6-{3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 509798
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C[C@@H]([C@H](C1)CCC)N(C)C)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H26N4O2/c1-4-5-12-10-20(11-14(12)19(2)3)16(22)9-7-13-6-8-15(21)18-17-13/h6,8,12,14H,4-5,7,9-11H2,1-3H3,(H,18,21)/t12-,14-/m0/s1
• InChIKey: CNAFZJUXVFTREH-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• Synonyms: 6-{3-[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-3-oxopropyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.518053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7226343
• LogD (pH = 7.4): -1.1546648
• Log P: 0.35427737
• Molar Refractivity: 87.1504 cm^3
• Polarizability: 33.179024 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -2.96
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6