(3S,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 649869
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cc(ccc1)CCN)C(=O)O
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-26-20-8-3-2-7-17(20)18-13-23(14-19(18)21(24)25)12-16-6-4-5-15(11-16)9-10-22/h2-8,11,18-19H,9-10,12-14,22H2,1H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: DDPKYFYAIQIDCO-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(2-aminoethyl)benzyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3482015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2213452
• LogD (pH = 7.4): -2.0258775
• Log P: -0.27797216
• Molar Refractivity: 102.4858 cm^3
• Polarizability: 39.925743 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -5.75
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 7