4-({[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}methyl)-N-methylbenzamide

• ChemBase ID: 331416
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1ccc(C(=O)NC)cc1)cccc3)CCNCC2
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H27N3O2/c1-23-21(27)16-8-6-15(7-9-16)14-25-19-17-4-2-3-5-18(17)22(20(19)26)10-12-24-13-11-22/h2-9,19-20,24-26H,10-14H2,1H3,(H,23,27)/t19-,20+/m1/s1
• InChIKey: YCVLBJFDHJKFIV-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.864419
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.5970674
• LogD (pH = 7.4): -1.9909683
• Log P: 1.4027342
• Molar Refractivity: 106.9359 cm^3
• Polarizability: 41.458305 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.39
• LOG S: -3.05
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 4