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

• ChemBase ID: 622752
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c12c(CN3C[C@H](N4CCN(c5ncccc5)CC4)[C@H](C3)O)cccc1non2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1cccc2c1non2
• InChI: InChI=1S/C20H24N6O2/c27-18-14-24(12-15-4-3-5-16-20(15)23-28-22-16)13-17(18)25-8-10-26(11-9-25)19-6-1-2-7-21-19/h1-7,17-18,27H,8-14H2/t17-,18-/m0/s1
• InChIKey: RJNADPGXONSVHL-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184818
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6214237
• LogD (pH = 7.4): 0.48244584
• Log P: 1.6562419
• Molar Refractivity: 107.0655 cm^3
• Polarizability: 41.592464 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.65
• LOG S: -1.78
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 4