(3S,4R)-1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 792306
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)C
• InChI: InChI=1S/C19H28N4O3/c1-21-9-5-15(6-10-21)22(2)13-18(24)23-11-16(17(12-23)19(25)26)14-3-7-20-8-4-14/h3-4,7-8,15-17H,5-6,9-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: ZWZZWFSJBIVJSK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[N-methyl-N-(1-methylpiperidin-4-yl)glycyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6658041
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.4337687
• LogD (pH = 7.4): -3.3794205
• Log P: -3.3579035
• Molar Refractivity: 99.176 cm^3
• Polarizability: 38.538445 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -2.1
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5