(5-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase ID: 550627
• Molecular Formular: C19H32N2O2
• Molecular Mass: 320.46958
• Monoisotopic Mass: 320.24637827
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OCC)CO)N(C)C)C(C)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H32N2O2/c1-6-23-19-8-7-15(9-16(19)13-22)10-21-11-17(14(2)3)18(12-21)20(4)5/h7-9,14,17-18,22H,6,10-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: QUESQGZFTJDWIH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• IUPAC Traditional name: (5-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• Synonyms: (5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-2-ethoxyphenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2927561
• LogD (pH = 7.4): 0.06761505
• Log P: 2.5241873
• Molar Refractivity: 96.7801 cm^3
• Polarizability: 37.892727 Å^3
• Polar Surface Area: 35.94 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: 2.09
• LOG S: -2.31
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7