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

• ChemBase ID: 423662
• Molecular Formular: C24H34N4O2S
• Molecular Mass: 442.61736
• Monoisotopic Mass: 442.24024735
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C24H34N4O2S/c1-5-28-15-18(17(2)26-28)14-27-12-10-24(11-13-27)20-9-7-6-8-19(20)22(23(24)30-3)25-21(29)16-31-4/h6-9,15,22-23H,5,10-14,16H2,1-4H3,(H,25,29)/t22-,23+/m1/s1
• InChIKey: RQJFPFXZYBZENK-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(1-ethyl-3-methyl-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-methylpyrazol-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-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.900625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4548319
• LogD (pH = 7.4): 1.3169293
• Log P: 2.2704713
• Molar Refractivity: 138.3996 cm^3
• Polarizability: 49.215015 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: 2.32
• LOG S: -4.68
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4