N-[(2R,3R)-2-hydroxy-1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase ID: 843192
• Molecular Formular: C27H25N5O3
• Molecular Mass: 467.5191
• Monoisotopic Mass: 467.19573969
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC2([C@H]([C@H](NC(=O)c3ccccc3)c3c2cccc3)O)CC1
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2ccccc2)c2c(C31CCN(CC3)C(=O)c1nn3c(c1)nccc3)cccc2
• InChI: InChI=1S/C27H25N5O3/c33-24-23(29-25(34)18-7-2-1-3-8-18)19-9-4-5-10-20(19)27(24)11-15-31(16-12-27)26(35)21-17-22-28-13-6-14-32(22)30-21/h1-10,13-14,17,23-24,33H,11-12,15-16H2,(H,29,34)/t23-,24+/m1/s1
• InChIKey: QBQMDYQZKSBSFT-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-1'-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3740788
• LogD (pH = 7.4): 2.374079
• Log P: 2.3740792
• Molar Refractivity: 141.2679 cm^3
• Polarizability: 49.306915 Å^3
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -6.13
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 3