(2S,4S,5R)-1-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 686374
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)NC2CCN(CC2)C)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NC1CCN(CC1)C)C(=O)O)C
• InChI: InChI=1S/C22H34N4O3/c1-15(2)12-22(21(28)29)13-18(19(26(22)4)16-6-5-9-23-14-16)20(27)24-17-7-10-25(3)11-8-17/h5-6,9,14-15,17-19H,7-8,10-13H2,1-4H3,(H,24,27)(H,28,29)/t18-,19-,22-/m0/s1
• InChIKey: GYZCEVLOTVLNSO-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-1-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-1-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-isobutyl-1-methyl-4-{[(1-methylpiperidin-4-yl)amino]carbonyl}-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5199913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.298353
• LogD (pH = 7.4): -2.5587914
• Log P: -1.5211792
• Molar Refractivity: 112.1277 cm^3
• Polarizability: 44.05205 Å^3
• Polar Surface Area: 85.77 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: 1.27
• LOG S: -3.99
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6