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

• ChemBase ID: 397362
• Molecular Formular: C29H38N2O4
• Molecular Mass: 478.62302
• Monoisotopic Mass: 478.28315771
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1c(c(ccc1)C)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cccc(c1C)C)cccc2
• InChI: InChI=1S/C29H38N2O4/c1-19(2)27(32)30-25-23-10-6-7-12-24(23)29(26(25)35-18-17-34-5)13-15-31(16-14-29)28(33)22-11-8-9-20(3)21(22)4/h6-12,19,25-26H,13-18H2,1-5H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: PHELPTBTRUQPKC-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.320843
• LogD (pH = 7.4): 4.3208427
• Log P: 4.3208437
• Molar Refractivity: 138.3323 cm^3
• Polarizability: 53.193542 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -6.34
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5