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

• ChemBase ID: 331210
• Molecular Formular: C28H32N2O2S
• Molecular Mass: 460.63088
• Monoisotopic Mass: 460.21844927
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H32N2O2S/c1-32-27-26(29-25(31)19-33-2)23-9-5-6-10-24(23)28(27)13-15-30(16-14-28)18-20-11-12-21-7-3-4-8-22(21)17-20/h3-12,17,26-27H,13-16,18-19H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: MRLGYQLTIAMXPC-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(naphthalen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(naphthalen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-1'-(2-naphthylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5318807
• LogD (pH = 7.4): 3.2941751
• Log P: 4.3439097
• Molar Refractivity: 136.6063 cm^3
• Polarizability: 54.609753 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.63
• LOG S: -5.63
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4