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

• ChemBase ID: 338056
• Molecular Formular: C25H38N2O3
• Molecular Mass: 414.58082
• Monoisotopic Mass: 414.28824309
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C/C(=C/C)/C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C/C(=C/C)/C)cccc2
• InChI: InChI=1S/C25H38N2O3/c1-6-19(4)17-27-13-11-25(12-14-27)21-10-8-7-9-20(21)22(26-24(28)18(2)3)23(25)30-16-15-29-5/h6-10,18,22-23H,11-17H2,1-5H3,(H,26,28)/b19-6+/t22-,23+/m1/s1
• InChIKey: NWYAFFLJGVZAHY-PBBAFTKJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.507569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3564571
• LogD (pH = 7.4): 1.9335842
• Log P: 3.574178
• Molar Refractivity: 122.4264 cm^3
• Polarizability: 47.736176 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: 3.51
• LOG S: -4.34
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6