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

• ChemBase ID: 326947
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C18H24N4O2/c1-24-15-6-3-5-14(8-15)16-11-22(12-17(16)19)18(23)7-2-4-13-9-20-21-10-13/h3,5-6,8-10,16-17H,2,4,7,11-12,19H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: OQYJJJATERZGPE-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8448197
• LogD (pH = 7.4): -0.50901824
• Log P: 1.0513992
• Molar Refractivity: 93.3616 cm^3
• Polarizability: 35.98359 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.77
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6