(3R,4R)-4-amino-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-ol

• ChemBase ID: 696993
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: N1(c2c(N3CCCC3)nccn2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1nccnc1N1CCCC1
• InChI: InChI=1S/C13H21N5O/c14-10-3-8-18(9-11(10)19)13-12(15-4-5-16-13)17-6-1-2-7-17/h4-5,10-11,19H,1-3,6-9,14H2/t10-,11-/m1/s1
• InChIKey: UDKGSSIOIMZRMX-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-(3-pyrrolidin-1-ylpyrazin-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1149745
• LogD (pH = 7.4): -2.145608
• Log P: -0.13041568
• Molar Refractivity: 75.2483 cm^3
• Polarizability: 28.089699 Å^3
• Polar Surface Area: 78.51 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: -0.63
• LOG S: 0.42
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2