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

• ChemBase ID: 543669
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1nonc1C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1nonc1C
• InChI: InChI=1S/C18H24N4O2/c1-12-15(21-24-20-12)11-22(2)16-13-5-3-4-6-14(13)18(17(16)23)7-9-19-10-8-18/h3-6,16-17,19,23H,7-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: CMACIJRPWUIVOR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9511738
• LogD (pH = 7.4): -1.8387634
• Log P: 0.51315314
• Molar Refractivity: 92.6954 cm^3
• Polarizability: 35.503212 Å^3
• Polar Surface Area: 74.42 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: 0.92
• LOG S: -1.38
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 3