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

• ChemBase ID: 848655
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CCC(=O)NC1CC1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H26N2O5/c1-25-16-5-3-4-13(18(16)26-2)14-10-21(11-15(14)19(23)24)9-8-17(22)20-12-6-7-12/h3-5,12,14-15H,6-11H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+/m0/s1
• InChIKey: HLDFICVXIUFSJK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(cyclopropylcarbamoyl)ethyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(cyclopropylcarbamoyl)ethyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(cyclopropylamino)-3-oxopropyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.075608
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9761628
• LogD (pH = 7.4): -1.9811021
• Log P: -1.9754118
• Molar Refractivity: 95.8221 cm^3
• Polarizability: 37.45199 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -2.45
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8