N-[(2R,3R)-2-methoxy-1'-[3-(methylsulfanyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase ID: 338239
• Molecular Formular: C26H32N2O4S
• Molecular Mass: 468.60828
• Monoisotopic Mass: 468.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)CCSC)CC2
• Canonical SMILES: CSCCC(=O)N1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C26H32N2O4S/c1-31-25-24(27-22(29)18-32-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(25)13-15-28(16-14-26)23(30)12-17-33-2/h3-11,24-25H,12-18H2,1-2H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: RLSMUCCNWWWTSB-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[3-(methylsulfanyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[3-(methylsulfanyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[3-(methylthio)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6716795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8183265
• LogD (pH = 7.4): 2.8183246
• Log P: 2.8183265
• Molar Refractivity: 130.3778 cm^3
• Polarizability: 51.08764 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.97
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6