3-({2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase ID: 372578
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(CC([C@](C1)(O)C)(C)C)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: O=C(CN1C[C@](C(C1)(C)C)(C)O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-12-5-6-13(16(22)23)7-14(12)8-19-15(21)9-20-10-17(2,3)18(4,24)11-20/h5-7,24H,8-11H2,1-4H3,(H,19,21)(H,22,23)/t18-/m0/s1
• InChIKey: SGTJFXOLSJROHA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-({2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• Synonyms: 3-[({[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]acetyl}amino)methyl]-4-methylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1189485
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1965228
• LogD (pH = 7.4): -1.3065585
• Log P: -1.1905026
• Molar Refractivity: 91.958 cm^3
• Polarizability: 35.472496 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.1
• LOG S: -3.43
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5