(2R,3R)-3-amino-1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 621967
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H25N3O2S/c1-2-5-16-22-15(12-26-16)19(25)23-10-8-20(9-11-23)14-7-4-3-6-13(14)17(21)18(20)24/h3-4,6-7,12,17-18,24H,2,5,8-11,21H2,1H3/t17-,18+/m1/s1
• InChIKey: JNTYUHYKVHVWBB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9832333
• LogD (pH = 7.4): 0.24843572
• Log P: 1.9482933
• Molar Refractivity: 102.315 cm^3
• Polarizability: 39.568195 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.8
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3