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

• ChemBase ID: 483549
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cn(nc1)C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O/c1-22(12-14-11-21-23(2)13-14)17-15-5-3-4-6-16(15)19(18(17)24)7-9-20-10-8-19/h3-6,11,13,17-18,20,24H,7-10,12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: RBFHFMMUYAMRET-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.4857917
• LogD (pH = 7.4): -1.7942563
• Log P: 1.1393259
• Molar Refractivity: 107.1589 cm^3
• Polarizability: 37.195435 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -1.25
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3