(2R,3R)-3-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 621584
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cc3c(non3)cc1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H24N4O2/c1-25(13-14-6-7-17-18(12-14)24-27-23-17)19-15-4-2-3-5-16(15)21(20(19)26)8-10-22-11-9-21/h2-7,12,19-20,22,26H,8-11,13H2,1H3/t19-,20+/m1/s1
• InChIKey: NMKVADJZWJMDGI-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9720786
• LogD (pH = 7.4): -1.2813048
• Log P: 2.0614884
• Molar Refractivity: 104.3323 cm^3
• Polarizability: 41.272556 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: 2.3
• LOG S: -2.81
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 3