(2R,3R)-3-(dimethylamino)-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 613360
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N(C)C)O)CC2)c(nns1)C
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1snnc1C)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-16(26-21-20-12)18(25)23-10-8-19(9-11-23)14-7-5-4-6-13(14)15(17(19)24)22(2)3/h4-7,15,17,24H,8-11H2,1-3H3/t15-,17+/m1/s1
• InChIKey: PTFSDATUOAMHAE-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(dimethylamino)-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(dimethylamino)-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(dimethylamino)-1'-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7908099
• LogD (pH = 7.4): -0.119489074
• Log P: 1.3036566
• Molar Refractivity: 102.5529 cm^3
• Polarizability: 38.743446 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.47
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2