(2R,3R)-3-({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 692776
• Molecular Formular: C21H23N3OS2
• Molecular Mass: 397.55682
• Monoisotopic Mass: 397.12825437
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1nc(sc1)c1sccc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCc2csc(n2)c2cccs2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H23N3OS2/c25-19-18(23-12-14-13-27-20(24-14)17-6-3-11-26-17)15-4-1-2-5-16(15)21(19)7-9-22-10-8-21/h1-6,11,13,18-19,22-23,25H,7-10,12H2/t18-,19+/m1/s1
• InChIKey: GBYDNMFMJFIWTI-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-({[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911515
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1749783
• LogD (pH = 7.4): 0.3243197
• Log P: 2.8706007
• Molar Refractivity: 119.6385 cm^3
• Polarizability: 43.505795 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.37
• LOG S: -3.97
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4