[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-propylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 378118
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CCC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C18H28N2O2/c1-4-5-14-6-8-15(9-7-14)18(22)20-11-16(10-19(2)3)17(12-20)13-21/h6-9,16-17,21H,4-5,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RDJRIMDONIMQGM-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-propylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-propylbenzoyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(4-propylbenzoyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.92
• LOG S: -2.21
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -1.5654002
• LogD (pH = 7.4): -0.08266116
• Log P: 1.7280428
• Molar Refractivity: 91.0438 cm^3
• Polarizability: 34.755863 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1