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

• ChemBase ID: 463973
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H22N4O2S/c1-2-13-15(25-21-20-13)17(24)22-9-7-18(8-10-22)12-6-4-3-5-11(12)14(19)16(18)23/h3-6,14,16,23H,2,7-10,19H2,1H3/t14-,16+/m1/s1
• InChIKey: DGYISGHPRRKCQH-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7429606
• LogD (pH = 7.4): -0.51129353
• Log P: 1.1885641
• Molar Refractivity: 97.1105 cm^3
• Polarizability: 36.908604 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.37
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2