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

• ChemBase ID: 411779
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCO)C)O)CCN(Cc1n(ccn1)C)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1nccn1C)C
• InChI: InChI=1S/C21H30N4O2/c1-23-12-9-22-18(23)15-25-10-7-21(8-11-25)17-6-4-3-5-16(17)19(20(21)27)24(2)13-14-26/h3-6,9,12,19-20,26-27H,7-8,10-11,13-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: KIHVGWKPRNXVOA-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.816236
• LogD (pH = 7.4): -0.84666765
• Log P: 0.5827842
• Molar Refractivity: 107.021 cm^3
• Polarizability: 41.501644 Å^3
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.53
• LOG S: -1.34
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 5