N-[(2R,3R)-1'-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 399829
• Molecular Formular: C28H40N4O2S
• Molecular Mass: 496.7078
• Monoisotopic Mass: 496.28719754
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC2(c3c([C@H]([C@@H]2OCC=C)NC(=O)CSC)cccc3)CC1
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1c(C)nn(c1C)C(C)C)cccc2
• InChI: InChI=1S/C28H40N4O2S/c1-7-16-34-27-26(29-25(33)18-35-6)22-10-8-9-11-24(22)28(27)12-14-31(15-13-28)17-23-20(4)30-32(19(2)3)21(23)5/h7-11,19,26-27H,1,12-18H2,2-6H3,(H,29,33)/t26-,27+/m1/s1
• InChIKey: JXBOBANREWCBMY-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92960256
• LogD (pH = 7.4): 2.704119
• Log P: 3.6178575
• Molar Refractivity: 157.1308 cm^3
• Polarizability: 56.264877 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.62
• LOG S: -5.79
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7