(3R,4R)-4-amino-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-ol

• ChemBase ID: 760272
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(c(N2C[C@H]([C@@H](CC2)N)O)nccc1)C(=O)N1CCCC1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C15H22N4O2/c16-12-5-9-19(10-13(12)20)14-11(4-3-6-17-14)15(21)18-7-1-2-8-18/h3-4,6,12-13,20H,1-2,5,7-10,16H2/t12-,13-/m1/s1
• InChIKey: DQMGXXCTQXTFSV-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4371321
• LogD (pH = 7.4): -2.3344662
• Log P: -0.31725222
• Molar Refractivity: 81.5349 cm^3
• Polarizability: 30.683662 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.01
• LOG S: -0.91
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 2