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

• ChemBase ID: 401831
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C14H24N4O/c1-2-4-12-9-18(10-13(12)15)14(19)6-3-5-11-7-16-17-8-11/h7-8,12-13H,2-6,9-10,15H2,1H3,(H,16,17)/t12-,13-/m0/s1
• InChIKey: YHFMNXKTAFUXTJ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.015714
• LogD (pH = 7.4): -1.0178455
• Log P: 0.96440387
• Molar Refractivity: 76.0054 cm^3
• Polarizability: 29.397688 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -2.18
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 6