(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 646673
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: N1(C(=O)C2(CC2)CO)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: OCC1(CC1)C(=O)N1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C18H23NO6/c1-24-14-5-3-4-11(15(14)25-2)12-8-19(9-13(12)16(21)22)17(23)18(10-20)6-7-18/h3-5,12-13,20H,6-10H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: HNPCIMWSKXRJPM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.003416
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0662172
• LogD (pH = 7.4): -2.7171216
• Log P: 0.43998688
• Molar Refractivity: 89.0541 cm^3
• Polarizability: 34.750946 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.33
• LOG S: -2.03
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 6