1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethan-1-one

• ChemBase ID: 370717
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C17H26N2O2/c1-4-21-14-7-5-13(6-8-14)9-17(20)19-10-15(12(2)3)16(18)11-19/h5-8,12,15-16H,4,9-11,18H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ZOIVPNNVIVLINV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
• Synonyms: (3R*,4S*)-1-[(4-ethoxyphenyl)acetyl]-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.166419
• LogD (pH = 7.4): -0.16268995
• Log P: 1.8126696
• Molar Refractivity: 84.2754 cm^3
• Polarizability: 33.26617 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: 2.48
• LOG S: -3.44
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5