(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-ol

• ChemBase ID: 326518
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(nc(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cnc1)C(=O)N1CCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24N4O4/c26-17-12-25(8-5-15(17)14-3-4-18-19(9-14)29-13-28-18)20-11-22-10-16(23-20)21(27)24-6-1-2-7-24/h3-4,9-11,15,17,26H,1-2,5-8,12-13H2/t15-,17+/m0/s1
• InChIKey: JLAMPVZOFYFEDW-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454604
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2275146
• LogD (pH = 7.4): 1.2275153
• Log P: 1.2275153
• Molar Refractivity: 106.3641 cm^3
• Polarizability: 40.286633 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.96
• LOG S: -2.91
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 3