(2R,3R)-3-amino-1'-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 846786
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H25N3O4/c1-12-14(11-26-2)17(22-27-12)19(25)23-9-7-20(8-10-23)15-6-4-3-5-13(15)16(21)18(20)24/h3-6,16,18,24H,7-11,21H2,1-2H3/t16-,18+/m1/s1
• InChIKey: IHZGQFOCUCTYFJ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]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): -2.4703097
• LogD (pH = 7.4): -1.2386428
• Log P: 0.4612148
• Molar Refractivity: 101.5968 cm^3
• Polarizability: 38.489906 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.85
• LOG S: -2.49
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 3