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

• ChemBase ID: 843445
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H24N2O2/c1-21-16-5-3-2-4-13(16)8-9-17(20)19-10-14(12-6-7-12)15(18)11-19/h2-5,12,14-15H,6-11,18H2,1H3/t14-,15+/m1/s1
• InChIKey: YKBLSAAGJSICJH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[3-(2-methoxyphenyl)propanoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.542313
• LogD (pH = 7.4): -0.5381052
• Log P: 1.4367045
• Molar Refractivity: 82.3256 cm^3
• Polarizability: 32.53688 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: 1.95
• LOG S: -2.97
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5