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

• ChemBase ID: 846346
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCOCC)CC2
• Canonical SMILES: CCOCCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H26N2O3/c1-2-23-12-7-15(21)20-10-8-18(9-11-20)14-6-4-3-5-13(14)16(19)17(18)22/h3-6,16-17,22H,2,7-12,19H2,1H3/t16-,17+/m1/s1
• InChIKey: WGSKZISLSQHKLN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-ethoxypropan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-ethoxypropan-1-one
• Synonyms: (2R*,3R*)-3-amino-1'-(3-ethoxypropanoyl)-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): -2.7305188
• LogD (pH = 7.4): -1.4988519
• Log P: 0.20100574
• Molar Refractivity: 89.0409 cm^3
• Polarizability: 35.009514 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.32
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4