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

• ChemBase ID: 570258
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1cscc1)CC2
• Canonical SMILES: O=C(c1ccsc1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C
• InChI: InChI=1S/C20H24N2O2S/c1-21(2)17-15-5-3-4-6-16(15)20(18(17)23)8-10-22(11-9-20)19(24)14-7-12-25-13-14/h3-7,12-13,17-18,23H,8-11H2,1-2H3/t17-,18+/m1/s1
• InChIKey: QDHLNONWNPGMIA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(dimethylamino)-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(dimethylamino)-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(dimethylamino)-1'-(3-thienylcarbonyl)-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): -0.862915
• LogD (pH = 7.4): 0.8084057
• Log P: 2.2315514
• Molar Refractivity: 100.9851 cm^3
• Polarizability: 38.672554 Å^3
• Polar Surface Area: 43.78 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: 1.61
• LOG S: -3.17
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2