(3S,4R)-1-{[4-(2-aminoethyl)phenyl]methyl}-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 376896
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1ccc(cc1)CCN)C(=O)O
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c22-8-7-14-1-3-15(4-2-14)10-23-11-17(18(12-23)21(24)25)16-5-6-19-20(9-16)27-13-26-19/h1-6,9,17-18H,7-8,10-13,22H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: IYLAADMFZFYKSR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[4-(2-aminoethyl)phenyl]methyl}-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{[4-(2-aminoethyl)phenyl]methyl}-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[4-(2-aminoethyl)benzyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.966146
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.408344
• LogD (pH = 7.4): -2.109146
• Log P: -0.47233102
• Molar Refractivity: 101.7895 cm^3
• Polarizability: 39.870834 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: 2.16
• LOG S: -5.8
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6