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

• ChemBase ID: 491284
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)COc1cc(c(cc1)C)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H24N2O2/c1-11-3-6-14(7-12(11)2)21-10-17(20)19-8-15(13-4-5-13)16(18)9-19/h3,6-7,13,15-16H,4-5,8-10,18H2,1-2H3/t15-,16+/m1/s1
• InChIKey: XTYPWZKQQFXISD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[(3,4-dimethylphenoxy)acetyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.569109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1197987
• LogD (pH = 7.4): -0.11555582
• Log P: 1.8592136
• Molar Refractivity: 82.584 cm^3
• Polarizability: 32.383286 Å^3
• Polar Surface Area: 55.56 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: 2.07
• LOG S: -3.07
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4