(3R,4R)-3,4-dimethyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 386968
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C17H25N3O2/c1-13-11-20(12-17(13,2)22)15-5-9-19(10-6-15)16(21)14-3-7-18-8-4-14/h3-4,7-8,13,15,22H,5-6,9-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: YDRFZSJLONXXBR-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3348374
• LogD (pH = 7.4): -2.2264445
• Log P: 0.09837202
• Molar Refractivity: 86.1375 cm^3
• Polarizability: 33.21031 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.54
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2