[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 376202
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1(C(=O)c2nccnc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1nccnc1
• InChI: InChI=1S/C17H27N5O2/c1-20-5-2-6-21(8-7-20)10-14-11-22(12-15(14)13-23)17(24)16-9-18-3-4-19-16/h3-4,9,14-15,23H,2,5-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: ADIJVUINROUDFL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-pyrazinylcarbonyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: -2.04
• LOG S: -1.2

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.417323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.4233885
• LogD (pH = 7.4): -3.8519807
• Log P: -1.8169311
• Molar Refractivity: 93.0303 cm^3
• Polarizability: 35.70469 Å^3
• Polar Surface Area: 72.8 Å^2