(2R,3R)-3-(1H-imidazol-1-yl)-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 549991
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: O[C@H]1[C@H](n2cncc2)c2c(C31CCN(CC3)C(=O)c1cscn1)cccc2
• InChI: InChI=1S/C20H20N4O2S/c25-18-17(24-10-7-21-12-24)14-3-1-2-4-15(14)20(18)5-8-23(9-6-20)19(26)16-11-27-13-22-16/h1-4,7,10-13,17-18,25H,5-6,8-9H2/t17-,18+/m1/s1
• InChIKey: XSZQHKWXXQUDLO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(1H-imidazol-1-yl)-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(imidazol-1-yl)-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(1H-imidazol-1-yl)-1'-(1,3-thiazol-4-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86228514
• LogD (pH = 7.4): 1.3264775
• Log P: 1.3840349
• Molar Refractivity: 102.6371 cm^3
• Polarizability: 38.951256 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -3.27
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2