N-[(2R,3R)-1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 502133
• Molecular Formular: C25H36N4O2S
• Molecular Mass: 456.64394
• Monoisotopic Mass: 456.25589741
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(c3c([C@H]([C@@H]2OC)NC(=O)CSC)cccc3)CC1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C25H36N4O2S/c1-6-29-18(3)20(17(2)27-29)15-28-13-11-25(12-14-28)21-10-8-7-9-19(21)23(24(25)31-4)26-22(30)16-32-5/h7-10,23-24H,6,11-16H2,1-5H3,(H,26,30)/t23-,24+/m1/s1
• InChIKey: TXKHNKLMTBIELS-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(2R*,3R*)-1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.837915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24565122
• LogD (pH = 7.4): 1.5276564
• Log P: 2.4700327
• Molar Refractivity: 143.5493 cm^3
• Polarizability: 50.977932 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -5.09
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4