(2R,3R)-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 635847
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: n1(nnc(c1)c1cscc1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](n2nnc(c2)c2cscc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H20N4OS/c24-18-17(23-11-16(21-22-23)13-5-10-25-12-13)14-3-1-2-4-15(14)19(18)6-8-20-9-7-19/h1-5,10-12,17-18,20,24H,6-9H2/t17-,18+/m1/s1
• InChIKey: RDWDDGOWCVOXFT-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.8432 cm^3
• Polarizability: 38.88247 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.765697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5671255
• LogD (pH = 7.4): 0.36601636
• Log P: 2.630571

供应商提供(Chembridge)

• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -2.6