1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 833310
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)CCc1ccc(cc1)O
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C18H28N2O2/c1-4-5-15-12-20(13-17(15)19(2)3)18(22)11-8-14-6-9-16(21)10-7-14/h6-7,9-10,15,17,21H,4-5,8,11-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: WBZVLGRRALNDAU-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: 4-{3-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-3-oxopropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49634227
• LogD (pH = 7.4): 1.0711094
• Log P: 2.2865498
• Molar Refractivity: 89.7672 cm^3
• Polarizability: 35.038364 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -2.91
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6