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

• ChemBase ID: 862472
• Molecular Formular: C29H36N2O5
• Molecular Mass: 492.60654
• Monoisotopic Mass: 492.26242226
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1c(C(=O)C)cccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1ccccc1C(=O)C)cccc2
• InChI: InChI=1S/C29H36N2O5/c1-19(2)27(33)30-25-23-11-7-8-12-24(23)29(26(25)36-18-17-35-4)13-15-31(16-14-29)28(34)22-10-6-5-9-21(22)20(3)32/h5-12,19,25-26H,13-18H2,1-4H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: FJCJCLYMFKXLCR-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038399
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.851648
• LogD (pH = 7.4): 2.8516474
• Log P: 2.8516483
• Molar Refractivity: 138.6527 cm^3
• Polarizability: 53.40664 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -5.56
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6