N-[(2R,3R)-1'-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 339635
• Molecular Formular: C23H32N4O2S2
• Molecular Mass: 460.65578
• Monoisotopic Mass: 460.19666828
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1sc(nc1)N(C)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C23H32N4O2S2/c1-26(2)22-24-13-16(31-22)14-27-11-9-23(10-12-27)18-8-6-5-7-17(18)20(21(23)29-3)25-19(28)15-30-4/h5-8,13,20-21H,9-12,14-15H2,1-4H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: MOSMRMREMZRQGQ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.833727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.013538721
• LogD (pH = 7.4): 1.7183859
• Log P: 2.9379592
• Molar Refractivity: 129.0505 cm^3
• Polarizability: 49.641518 Å^3
• Polar Surface Area: 57.7 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: 2.56
• LOG S: -4.79
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4