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

• ChemBase ID: 493213
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCOC
• Canonical SMILES: COCCC(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C17H24N2O3/c1-22-11-6-14(20)19-15-12-4-2-3-5-13(12)17(16(15)21)7-9-18-10-8-17/h2-5,15-16,18,21H,6-11H2,1H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: OPBDRDKFAPWEIA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279732
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1444392
• LogD (pH = 7.4): -2.2100399
• Log P: 0.05310212
• Molar Refractivity: 84.1702 cm^3
• Polarizability: 33.16961 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.89
• LOG S: -2.18
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4