(3S,4R)-1-[3-(2-ethoxyethoxy)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 651755
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(C(=O)c2cc(OCCOCC)ccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C20H32N2O3/c1-6-24-10-11-25-17-9-7-8-16(12-17)20(23)22-13-18(15(2)3)19(14-22)21(4)5/h7-9,12,15,18-19H,6,10-11,13-14H2,1-5H3/t18-,19+/m0/s1
• InChIKey: BUHBTDLNRXROOI-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(2-ethoxyethoxy)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[3-(2-ethoxyethoxy)benzoyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[3-(2-ethoxyethoxy)benzoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.63242745
• LogD (pH = 7.4): 0.92800295
• Log P: 2.6011572
• Molar Refractivity: 101.3368 cm^3
• Polarizability: 39.264393 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.64
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8