[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 781364
• Molecular Formular: C20H33N5O3
• Molecular Mass: 391.50772
• Monoisotopic Mass: 391.25833994
• SMILES: N1(c2nc(C(=O)N3CCCCC3)cnc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cncc(n1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H33N5O3/c1-23(8-9-28-2)12-16-13-25(14-17(16)15-26)19-11-21-10-18(22-19)20(27)24-6-4-3-5-7-24/h10-11,16-17,26H,3-9,12-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QLCGIKCCJOJMLI-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.4370415
• LogD (pH = 7.4): -1.8611311
• Log P: -0.2181184
• Molar Refractivity: 110.0424 cm^3
• Polarizability: 41.549656 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.34
• LOG S: -2.22
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 8