N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(5-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 345330
• Molecular Formular: C25H34N2O3S
• Molecular Mass: 442.61406
• Monoisotopic Mass: 442.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(s1)C)cccc2
• InChI: InChI=1S/C25H34N2O3S/c1-4-22(28)26-23-20-7-5-6-8-21(20)25(24(23)30-16-15-29-3)11-13-27(14-12-25)17-19-10-9-18(2)31-19/h5-10,23-24H,4,11-17H2,1-3H3,(H,26,28)/t23-,24+/m1/s1
• InChIKey: MXNDVRDMVMHMBQ-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(5-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(5-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-(2-methoxyethoxy)-1'-[(5-methyl-2-thienyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.386403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6008422
• LogD (pH = 7.4): 1.9729577
• Log P: 3.953161
• Molar Refractivity: 125.2925 cm^3
• Polarizability: 48.769287 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: 3.61
• LOG S: -4.75
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6