1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3,4-difluorophenyl)propan-1-one

• ChemBase ID: 790571
• Molecular Formular: C16H20F2N2O
• Molecular Mass: 294.3396064
• Monoisotopic Mass: 294.15436971
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O/c17-13-5-1-10(7-14(13)18)2-6-16(21)20-8-12(11-3-4-11)15(19)9-20/h1,5,7,11-12,15H,2-4,6,8-9,19H2/t12-,15+/m1/s1
• InChIKey: FDXJVVPEHNAXRM-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.0992379
• LogD (pH = 7.4): -0.09503008
• Log P: 1.8797796
• Molar Refractivity: 76.2952 cm^3
• Polarizability: 29.380836 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.04
• LOG S: -3.09
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2