(3R,4S)-4-propyl-1-(pyridazine-3-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 753199
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: N1(C(=O)c2nnccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccnn1
• InChI: InChI=1S/C12H18N4O/c1-2-4-9-7-16(8-10(9)13)12(17)11-5-3-6-14-15-11/h3,5-6,9-10H,2,4,7-8,13H2,1H3/t9-,10-/m0/s1
• InChIKey: DRNJRBBDICPMCO-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-propyl-1-(pyridazine-3-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-propyl-1-(pyridazine-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-propyl-1-(3-pyridazinylcarbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0006046
• LogD (pH = 7.4): -2.002564
• Log P: -0.020674866
• Molar Refractivity: 66.399 cm^3
• Polarizability: 25.080011 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.84
• LOG S: -1.5
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3