1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 428174
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cn1cnnn1
• InChI: InChI=1S/C16H20N6O2/c17-14-11-3-1-2-4-12(11)16(15(14)24)5-7-21(8-6-16)13(23)9-22-10-18-19-20-22/h1-4,10,14-15,24H,5-9,17H2/t14-,15+/m1/s1
• InChIKey: YENUYPXNQPVTMA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (2R*,3R*)-3-amino-1'-(1H-tetrazol-1-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.096177
• LogD (pH = 7.4): -2.8645103
• Log P: -1.1646527
• Molar Refractivity: 100.115 cm^3
• Polarizability: 33.49286 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.28
• LOG S: -2.67
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 2