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

• ChemBase ID: 314550
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CCN)C(=O)O
• Canonical SMILES: COc1c([C@@H]2CN(C[C@H]2C(=O)O)CCN)cccc1OC
• InChI: InChI=1S/C15H22N2O4/c1-20-13-5-3-4-10(14(13)21-2)11-8-17(7-6-16)9-12(11)15(18)19/h3-5,11-12H,6-9,16H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: ZTXZIGPULQURFL-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1937957
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0523274
• LogD (pH = 7.4): -2.020262
• Log P: -1.9875808
• Molar Refractivity: 79.0578 cm^3
• Polarizability: 31.10576 Å^3
• Polar Surface Area: 85.02 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: 0.62
• LOG S: -3.95
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6