5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 686462
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C17H27N5O3/c1-20-3-2-4-21(6-5-20)9-13-10-22(11-14(13)12-23)17(25)15-7-19-16(24)8-18-15/h7-8,13-14,23H,2-6,9-12H2,1H3,(H,19,24)/t13-,14-/m1/s1
• InChIKey: MCCQTTHLIAOWLV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}carbonyl)-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.898708
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.1320972
• LogD (pH = 7.4): -3.5514703
• Log P: -2.0812933
• Molar Refractivity: 95.3247 cm^3
• Polarizability: 36.341263 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.39
• LOG S: -1.02
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4