(3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 435636
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C13H19N3O2/c1-9-7-16(8-13(9,2)18)12(17)10-4-5-15-11(6-10)14-3/h4-6,9,18H,7-8H2,1-3H3,(H,14,15)/t9-,13+/m1/s1
• InChIKey: XZRDLXCOIOVTMW-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-[2-(methylamino)isonicotinoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.050614405
• LogD (pH = 7.4): 0.13756311
• Log P: 0.13880156
• Molar Refractivity: 71.1937 cm^3
• Polarizability: 26.202602 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.23
• LOG S: -2.13
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2