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

• ChemBase ID: 469647
• Molecular Formular: C26H29N3O2S
• Molecular Mass: 447.59236
• Monoisotopic Mass: 447.19804818
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cnccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cccnc1)cccc2
• InChI: InChI=1S/C26H29N3O2S/c1-31-25-24(28-23(30)16-20-7-5-15-32-20)21-8-2-3-9-22(21)26(25)10-13-29(14-11-26)18-19-6-4-12-27-17-19/h2-9,12,15,17,24-25H,10-11,13-14,16,18H2,1H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: ICNBYKPSUWLSFJ-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-1'-(3-pyridinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46063164
• LogD (pH = 7.4): 2.2289796
• Log P: 3.2704072
• Molar Refractivity: 127.1308 cm^3
• Polarizability: 49.483448 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.88
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5