(3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 583897
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C(N)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,17)15(21)18-8-11(12(9-18)14(19)20)10-6-4-5-7-13(10)22-3/h4-7,11-12H,8-9,17H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: SGEVWSKJFNOCIP-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-(2-methylalanyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0065045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6523759
• LogD (pH = 7.4): -1.6640387
• Log P: -1.645294
• Molar Refractivity: 81.4829 cm^3
• Polarizability: 31.961576 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.37
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4