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

• ChemBase ID: 400623
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C17H26N2O3/c1-11(2)14-9-19(10-15(14)18(3)4)8-12-5-6-16(20)13(7-12)17(21)22/h5-7,11,14-15,20H,8-10H2,1-4H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: VGBAJURRFKNXAI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2634754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.015946904
• LogD (pH = 7.4): 0.35681307
• Log P: 0.35908532
• Molar Refractivity: 87.9895 cm^3
• Polarizability: 33.992573 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -3.13
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5