N-{2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-2-methylpropanamide

• ChemBase ID: 321409
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(C(=O)CNC(=O)C(C)C)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)CNC(=O)C(C)C
• InChI: InChI=1S/C20H28N2O4/c1-13(2)19(25)21-12-16(23)22-10-8-20(9-11-22)15-7-5-4-6-14(15)17(26-3)18(20)24/h4-7,13,17-18,24H,8-12H2,1-3H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: CQANGCUQMHKXIB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-2-methylpropanamide
• IUPAC Traditional name: N-{2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-2-methylpropanamide
• Synonyms: N-{2-[(2R*,3R*)-2-hydroxy-3-methoxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-oxoethyl}-2-methylpropanamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.787702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66955376
• LogD (pH = 7.4): 0.66955215
• Log P: 0.66955376
• Molar Refractivity: 98.2381 cm^3
• Polarizability: 38.389442 Å^3
• Polar Surface Area: 78.87 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: 1.16
• LOG S: -2.82
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4