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

• ChemBase ID: 631290
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-27-17-9-6-15(7-10-17)19-13-25(14-20(19)23)22(26)11-8-16-12-24-21-5-3-2-4-18(16)21/h2-7,9-10,12,19-20,24H,8,11,13-14,23H2,1H3/t19-,20+/m1/s1
• InChIKey: AAVJJIIYGHMDLS-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.1597 cm^3
• Polarizability: 42.57003 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.165247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5068178
• LogD (pH = 7.4): 0.7970683
• Log P: 2.4014087

供应商提供(Chembridge)

• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -4.25