(3R,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenoxy)ethyl]pyrrolidin-3-amine

• ChemBase ID: 864417
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: [C@@H]1(C2CC2)[C@H](CN(C1)CCOc1c(OCC)cccc1)N
• Canonical SMILES: CCOc1ccccc1OCCN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H26N2O2/c1-2-20-16-5-3-4-6-17(16)21-10-9-19-11-14(13-7-8-13)15(18)12-19/h3-6,13-15H,2,7-12,18H2,1H3/t14-,15+/m1/s1
• InChIKey: HTUVQPLBBNZCLT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenoxy)ethyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenoxy)ethyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[2-(2-ethoxyphenoxy)ethyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2692053
• LogD (pH = 7.4): -0.36652535
• Log P: 1.9317592
• Molar Refractivity: 84.0323 cm^3
• Polarizability: 33.539806 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -2.5
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 7