(3R,4S)-1-[2-(benzyloxy)benzoyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 395710
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)c2c(OCc3ccccc3)cccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c22-19-13-23(12-18(19)16-10-11-16)21(24)17-8-4-5-9-20(17)25-14-15-6-2-1-3-7-15/h1-9,16,18-19H,10-14,22H2/t18-,19+/m1/s1
• InChIKey: DJMTXFDPWHFINA-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[2-(benzyloxy)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[2-(benzyloxy)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[2-(benzyloxy)benzoyl]-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24253067
• LogD (pH = 7.4): 0.76196736
• Log P: 2.7364435
• Molar Refractivity: 98.2858 cm^3
• Polarizability: 38.234768 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.75
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5