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

• ChemBase ID: 348532
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: [C@H]1(NC(=O)C(OC)(C)C)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COC(C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-17(2,23-3)16(22)20-14-12-6-4-5-7-13(12)18(15(14)21)8-10-19-11-9-18/h4-7,14-15,19,21H,8-11H2,1-3H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: LNPARZVQIMMLQV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-2-methylpropanamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxy-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810211
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3799186
• LogD (pH = 7.4): -1.4454939
• Log P: 0.8176195
• Molar Refractivity: 88.678 cm^3
• Polarizability: 35.009426 Å^3
• Polar Surface Area: 70.59 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: 1.47
• LOG S: -2.78
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3