N-[(2R,3R)-2-methoxy-1'-[(2E)-4-methylpent-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 508529
• Molecular Formular: C23H34N2O2S
• Molecular Mass: 402.59326
• Monoisotopic Mass: 402.23409934
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)C/C=C/C(C)C
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)C/C=C/C(C)C
• InChI: InChI=1S/C23H34N2O2S/c1-17(2)8-7-13-25-14-11-23(12-15-25)19-10-6-5-9-18(19)21(22(23)27-3)24-20(26)16-28-4/h5-10,17,21-22H,11-16H2,1-4H3,(H,24,26)/b8-7+/t21-,22+/m1/s1
• InChIKey: ALOLQDFBPHRTNE-SCDNRKHISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.4794326
• Molar Refractivity: 119.5293 cm^3
• Polarizability: 46.428654 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.239966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3619133
• LogD (pH = 7.4): 2.0194

供应商提供(Chembridge)

• Log P: 3.73
• LOG S: -4.91
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1