(2R,3R)-3-[methyl(thiophen-2-ylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 449954
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1sccc1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1cccs1
• InChI: InChI=1S/C19H24N2OS/c1-21(13-14-5-4-12-23-14)17-15-6-2-3-7-16(15)19(18(17)22)8-10-20-11-9-19/h2-7,12,17-18,20,22H,8-11,13H2,1H3/t17-,18+/m1/s1
• InChIKey: NLUAYWCIQXGJFC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[methyl(thiophen-2-ylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[methyl(thiophen-2-ylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[methyl(2-thienylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5437639
• LogD (pH = 7.4): -0.88589853
• Log P: 2.6243472
• Molar Refractivity: 95.1454 cm^3
• Polarizability: 37.279205 Å^3
• Polar Surface Area: 35.5 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: 2.33
• LOG S: -2.58
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3