(3S,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 610250
• Molecular Formular: C19H30N2O
• Molecular Mass: 302.4543
• Monoisotopic Mass: 302.23581359
• SMILES: [C@@H]1([C@@H](CN(C1)C/C=C/c1ccc(cc1)OC)N(C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H30N2O/c1-15(2)18-13-21(14-19(18)20(3)4)12-6-7-16-8-10-17(22-5)11-9-16/h6-11,15,18-19H,12-14H2,1-5H3/b7-6+/t18-,19+/m0/s1
• InChIKey: LRSAXZQRKXQYBA-HMTUNPETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2992657
• LogD (pH = 7.4): 1.0685002
• Log P: 3.5446446
• Molar Refractivity: 95.5342 cm^3
• Polarizability: 37.15498 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -3.36
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6