3-(2-amino-1,3-thiazol-4-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}propan-1-one

• ChemBase ID: 548445
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: n1c(scc1CCC(=O)N1CCC2(C=Cc3c2cccc3)CC1)N
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)CCc1csc(n1)N
• InChI: InChI=1S/C19H21N3OS/c20-18-21-15(13-24-18)5-6-17(23)22-11-9-19(10-12-22)8-7-14-3-1-2-4-16(14)19/h1-4,7-8,13H,5-6,9-12H2,(H2,20,21)
• InChIKey: UXAUIPOOIMFTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• Synonyms: 4-[3-oxo-3-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)propyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.364596
• LogD (pH = 7.4): 2.4248862
• Log P: 2.4257152
• Molar Refractivity: 98.1568 cm^3
• Polarizability: 36.820183 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.27
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3