(2R,3R)-3-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 487731
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1nc(no1)CCOC)cccc3)CCNCC2
• Canonical SMILES: COCCc1noc(n1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C19H26N4O3/c1-25-11-6-15-22-16(26-23-15)12-21-17-13-4-2-3-5-14(13)19(18(17)24)7-9-20-10-8-19/h2-5,17-18,20-21,24H,6-12H2,1H3/t17-,18+/m1/s1
• InChIKey: GQRCSAVRWDUPKC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911431
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3307943
• LogD (pH = 7.4): -1.5157286
• Log P: 0.79011405
• Molar Refractivity: 98.6811 cm^3
• Polarizability: 38.044415 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.68
• LOG S: -1.39
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6