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

• ChemBase ID: 739214
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(nc2c([nH]1)cccc2)N1CCC2([C@H]([C@@H](c3c2cccc3)N(CC)C)O)CC1
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H28N4O/c1-3-26(2)20-16-8-4-5-9-17(16)23(21(20)28)12-14-27(15-13-23)22-24-18-10-6-7-11-19(18)25-22/h4-11,20-21,28H,3,12-15H2,1-2H3,(H,24,25)/t20-,21+/m1/s1
• InChIKey: VVKWGOYMHKTTAI-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.289997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33506918
• LogD (pH = 7.4): 1.844373
• Log P: 3.588477
• Molar Refractivity: 112.5685 cm^3
• Polarizability: 44.429737 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.03
• LOG S: -4.38
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 3