1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 701343
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: N1(C(=O)CCCn2nccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCCn1cccn1
• InChI: InChI=1S/C14H24N4O/c1-2-5-12-10-17(11-13(12)15)14(19)6-3-8-18-9-4-7-16-18/h4,7,9,12-13H,2-3,5-6,8,10-11,15H2,1H3/t12-,13-/m0/s1
• InChIKey: SNFGXRZRBNBULL-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• Synonyms: (3R*,4S*)-4-propyl-1-[4-(1H-pyrazol-1-yl)butanoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4152586
• LogD (pH = 7.4): -1.4173977
• Log P: 0.5648516
• Molar Refractivity: 86.2508 cm^3
• Polarizability: 29.398945 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -1.97
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6