(3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 467040
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n1c(c(nc(c1C)C)C)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C21H30N6O/c1-15-16(2)24-18(17(3)23-15)12-25-13-19(20(28)14-25)26-8-10-27(11-9-26)21-6-4-5-7-22-21/h4-7,19-20,28H,8-14H2,1-3H3/t19-,20-/m0/s1
• InChIKey: DUDKAQBFXSPWDW-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184702
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.987838
• LogD (pH = 7.4): -0.0552323
• Log P: 0.34645674
• Molar Refractivity: 109.9272 cm^3
• Polarizability: 42.452847 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.71
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4