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

• ChemBase ID: 421952
• Molecular Formular: C28H36N2O5
• Molecular Mass: 480.59584
• Monoisotopic Mass: 480.26242226
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C28H36N2O5/c1-19(2)26(31)29-24-22-7-5-6-8-23(22)28(25(24)35-18-17-33-3)13-15-30(16-14-28)27(32)20-9-11-21(34-4)12-10-20/h5-12,19,24-25H,13-18H2,1-4H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: QQYABQWEVPFDMU-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1363292
• LogD (pH = 7.4): 3.1363287
• Log P: 3.1363294
• Molar Refractivity: 134.7131 cm^3
• Polarizability: 52.186874 Å^3
• Polar Surface Area: 77.1 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: 2.62
• LOG S: -5.58
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5