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

• ChemBase ID: 562997
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)c1c3c(nc(c1)OC)cccc3)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cc(OC)nc3c1cccc3)cccc2
• InChI: InChI=1S/C29H33N3O4/c1-4-24(33)31-26-20-11-6-8-12-22(20)29(27(26)36-5-2)14-16-32(17-15-29)28(34)21-18-25(35-3)30-23-13-9-7-10-19(21)23/h6-13,18,26-27H,4-5,14-17H2,1-3H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: KRXVQPRWKLNYJS-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-(2-methoxyquinoline-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-(2-methoxyquinoline-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[(2-methoxy-4-quinolinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.212779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.749231
• LogD (pH = 7.4): 3.7492383
• Log P: 3.749239
• Molar Refractivity: 138.0785 cm^3
• Polarizability: 54.428986 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -6.49
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 2