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

• ChemBase ID: 340185
• Molecular Formular: C28H37N3O2S
• Molecular Mass: 479.67728
• Monoisotopic Mass: 479.26064844
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C28H37N3O2S/c1-33-27-26(29-25(32)20-34-2)23-7-3-4-8-24(23)28(27)13-17-30(18-14-28)19-21-9-11-22(12-10-21)31-15-5-6-16-31/h3-4,7-12,26-27H,5-6,13-20H2,1-2H3,(H,29,32)/t26-,27+/m1/s1
• InChIKey: KMPFRXYCBJVJJJ-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9158249
• LogD (pH = 7.4): 2.7695932
• Log P: 3.8682745
• Molar Refractivity: 142.1257 cm^3
• Polarizability: 54.831207 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.26
• LOG S: -5.9
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5