6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase ID: 559995
• Molecular Formular: C20H20N4O5
• Molecular Mass: 396.3966
• Monoisotopic Mass: 396.14336976
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C20H20N4O5/c1-11-14(8-21-18-7-19(26)22-24(11)18)20(27)23-5-4-13(15(25)9-23)12-2-3-16-17(6-12)29-10-28-16/h2-3,6-8,13,15,25H,4-5,9-10H2,1H3,(H,22,26)/t13-,15+/m0/s1
• InChIKey: HHSLSSXQCBEBSO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC Traditional name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
• Synonyms: 6-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.48509
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.26333788
• LogD (pH = 7.4): -0.29290575
• Log P: -0.26264364
• Molar Refractivity: 113.3228 cm^3
• Polarizability: 39.054207 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.23
• LOG S: -3.14
• Polar Surface Area: 109.16 Å^2
• Rotatable Bonds: 2