1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase ID: 763532
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCCC(=O)c1ccccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-18-10-5-9-17(13-18)19-14-24(15-20(19)23)22(26)12-6-11-21(25)16-7-3-2-4-8-16/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3/t19-,20+/m1/s1
• InChIKey: CHPZUPUJLNIIPL-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-5-phenylpentane-1,5-dione
• Synonyms: 5-[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-5-oxo-1-phenylpentan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.127623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78488564
• LogD (pH = 7.4): 0.6749991
• Log P: 2.0474086
• Molar Refractivity: 105.0617 cm^3
• Polarizability: 41.07184 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.08
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7