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

• ChemBase ID: 375775
• Molecular Formular: C27H40N2O4
• Molecular Mass: 456.6175
• Monoisotopic Mass: 456.29880777
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)C1CCCCC1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)C1CCCCC1)cccc2
• InChI: InChI=1S/C27H40N2O4/c1-19(2)25(30)28-23-21-11-7-8-12-22(21)27(24(23)33-18-17-32-3)13-15-29(16-14-27)26(31)20-9-5-4-6-10-20/h7-8,11-12,19-20,23-24H,4-6,9-10,13-18H2,1-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: HLPKCYRBDVONKU-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.553327
• LogD (pH = 7.4): 3.553328
• Log P: 3.5533285
• Molar Refractivity: 128.7816 cm^3
• Polarizability: 50.61055 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: 2.61
• LOG S: -5.36
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5