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

• ChemBase ID: 353604
• Molecular Formular: C29H38N2O5
• Molecular Mass: 494.62242
• Monoisotopic Mass: 494.27807233
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)Cc1cccc(c1)OC)cccc2
• InChI: InChI=1S/C29H38N2O5/c1-20(2)28(33)30-26-23-10-5-6-11-24(23)29(27(26)36-17-16-34-3)12-14-31(15-13-29)25(32)19-21-8-7-9-22(18-21)35-4/h5-11,18,20,26-27H,12-17,19H2,1-4H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: SKYJOASBLZZYGP-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1164947
• LogD (pH = 7.4): 3.1164944
• Log P: 3.116495
• Molar Refractivity: 138.7645 cm^3
• Polarizability: 54.24183 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -5.36
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6