(2S,4S)-4-amino-1-({2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}methyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 353308
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1c(OCC(=O)N2CCC(CC2)C)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1CN1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C20H29N3O4/c1-14-6-8-22(9-7-14)19(24)13-27-18-5-3-2-4-15(18)11-23-12-16(21)10-17(23)20(25)26/h2-5,14,16-17H,6-13,21H2,1H3,(H,25,26)/t16-,17-/m0/s1
• InChIKey: SNUMMAZSMJBWIM-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-({2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}methyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-({2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}methyl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2230011
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.647066
• LogD (pH = 7.4): -1.5376252
• Log P: -1.490928
• Molar Refractivity: 101.801 cm^3
• Polarizability: 40.112747 Å^3
• Polar Surface Area: 96.1 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: 0.84
• LOG S: -4.72
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 6