N-[(2R,3R)-1'-[(3,5-dimethyl-1H-indol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 382670
• Molecular Formular: C28H35N3O2S
• Molecular Mass: 477.6614
• Monoisotopic Mass: 477.24499838
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1[nH]c3c(c1C)cc(cc3)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C28H35N3O2S/c1-18-9-10-23-21(15-18)19(2)24(29-23)16-31-13-11-28(12-14-31)22-8-6-5-7-20(22)26(27(28)33-3)30-25(32)17-34-4/h5-10,15,26-27,29H,11-14,16-17H2,1-4H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: DIDIMUDBJYZMCP-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.25212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8937756
• LogD (pH = 7.4): 3.6619263
• Log P: 4.400039
• Molar Refractivity: 141.2025 cm^3
• Polarizability: 55.81003 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.4
• LOG S: -6.04
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4