1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one

• ChemBase ID: 358583
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1(C(=O)Cn2ccc3c2cccc3)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-26-17-7-4-6-16(11-17)18-12-24(13-19(18)22)21(25)14-23-10-9-15-5-2-3-8-20(15)23/h2-11,18-19H,12-14,22H2,1H3/t18-,19+/m1/s1
• InChIKey: GSFNAJHNRONUSG-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(indol-1-yl)ethanone
• Synonyms: (3R*,4S*)-1-(1H-indol-1-ylacetyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8753159
• LogD (pH = 7.4): 0.46036434
• Log P: 2.020751
• Molar Refractivity: 101.2324 cm^3
• Polarizability: 40.72475 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.22
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 4