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

• ChemBase ID: 607790
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCC)NC(=O)CC(C)C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H30N2O2/c1-4-24-19-18(22-17(23)13-14(2)3)15-7-5-6-8-16(15)20(19)9-11-21-12-10-20/h5-8,14,18-19,21H,4,9-13H2,1-3H3,(H,22,23)/t18-,19+/m1/s1
• InChIKey: BCQGNRQAPIQIJS-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.678192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.79688877
• LogD (pH = 7.4): -0.096835524
• Log P: 2.422269
• Molar Refractivity: 96.2937 cm^3
• Polarizability: 38.076138 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -4.5
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5