(2R,3R)-3-(dimethylamino)-1'-(1-methyl-1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 492732
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cccn1C)C
• InChI: InChI=1S/C21H27N3O2/c1-22(2)18-15-7-4-5-8-16(15)21(19(18)25)10-13-24(14-11-21)20(26)17-9-6-12-23(17)3/h4-9,12,18-19,25H,10-11,13-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: YEMHJHVJYUWCFC-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(dimethylamino)-1'-(1-methyl-1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(dimethylamino)-1'-(1-methylpyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(dimethylamino)-1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4197956
• LogD (pH = 7.4): 0.251525
• Log P: 1.6746707
• Molar Refractivity: 103.4123 cm^3
• Polarizability: 39.482353 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.71
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2