(3S,4R)-4-(2,3-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 854485
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)C
• InChI: InChI=1S/C14H19NO4/c1-15-7-10(11(8-15)14(16)17)9-5-4-6-12(18-2)13(9)19-3/h4-6,10-11H,7-8H2,1-3H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: HLOBQAHKUUHIKN-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-methyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2040184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5724028
• LogD (pH = 7.4): -1.584328
• Log P: -1.5715454
• Molar Refractivity: 71.108 cm^3
• Polarizability: 27.740799 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -4.32
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4