2-(methylsulfanyl)-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 320635
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)CSC
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C22H27N3O2S/c1-28-15-19(26)25-20-17-6-2-3-7-18(17)22(8-11-23-12-9-22)21(20)27-14-16-5-4-10-24-13-16/h2-7,10,13,20-21,23H,8-9,11-12,14-15H2,1H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: ASOKKWBIQKQHAJ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9781685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5255898
• LogD (pH = 7.4): -0.76617944
• Log P: 1.7537128
• Molar Refractivity: 112.7045 cm^3
• Polarizability: 44.30236 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -3.16
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6