1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 491026
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCc1ncccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C18H21N3O/c19-17-13-21(12-16(17)14-6-2-1-3-7-14)18(22)10-9-15-8-4-5-11-20-15/h1-8,11,16-17H,9-10,12-13,19H2/t16-,17+/m1/s1
• InChIKey: UWVDDYUGHLOPGB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: (3R*,4S*)-4-phenyl-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8314271
• LogD (pH = 7.4): -0.4648396
• Log P: 1.1165614
• Molar Refractivity: 86.0293 cm^3
• Polarizability: 33.929577 Å^3
• Polar Surface Area: 59.22 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: 1.48
• LOG S: -1.32
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4