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

• ChemBase ID: 316246
• Molecular Formular: C27H34F2N2O3
• Molecular Mass: 472.5672664
• Monoisotopic Mass: 472.2537494
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1cccc(c1F)F)cccc2
• InChI: InChI=1S/C27H34F2N2O3/c1-18(2)26(32)30-24-20-8-4-5-9-21(20)27(25(24)34-16-15-33-3)11-13-31(14-12-27)17-19-7-6-10-22(28)23(19)29/h4-10,18,24-25H,11-17H2,1-3H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: WXYFUNVOQHWZHS-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.566252
• LogD (pH = 7.4): 3.3402574
• Log P: 4.222809
• Molar Refractivity: 128.3536 cm^3
• Polarizability: 49.52521 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -5.08
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6