3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one

• ChemBase ID: 334492
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCc1nc(sc1)N)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCc1csc(n1)N
• InChI: InChI=1S/C19H24N4O2S/c20-16-13-3-1-2-4-14(13)19(17(16)25)7-9-23(10-8-19)15(24)6-5-12-11-26-18(21)22-12/h1-4,11,16-17,25H,5-10,20H2,(H2,21,22)/t16-,17+/m1/s1
• InChIKey: XULKGCCHBQIHJO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one
• Synonyms: (2R*,3R*)-3-amino-1'-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9279175
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.544396
• LogD (pH = 7.4): -1.2524389
• Log P: 0.44824788
• Molar Refractivity: 101.4207 cm^3
• Polarizability: 39.149986 Å^3
• Polar Surface Area: 105.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: -2.57
• Polar Surface Area: 105.47 Å^2
• Rotatable Bonds: 3