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

• ChemBase ID: 626585
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C(=O)NCCC)C1)C(=O)O
• Canonical SMILES: CCCNC(=O)N1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C17H24N2O5/c1-4-8-18-17(22)19-9-12(13(10-19)16(20)21)11-6-5-7-14(23-2)15(11)24-3/h5-7,12-13H,4,8-10H2,1-3H3,(H,18,22)(H,20,21)/t12-,13+/m0/s1
• InChIKey: RSKVFADGKGBFSL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(propylcarbamoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(propylcarbamoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(propylamino)carbonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1415696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2197262
• LogD (pH = 7.4): -1.9179422
• Log P: 1.1544083
• Molar Refractivity: 88.2252 cm^3
• Polarizability: 34.127514 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.09
• LOG S: -3.44
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6