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

• ChemBase ID: 349236
• Molecular Formular: C26H32N2O3S
• Molecular Mass: 452.60888
• Monoisotopic Mass: 452.21336389
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(C(=O)C)ccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H32N2O3S/c1-18(29)20-8-6-7-19(15-20)16-28-13-11-26(12-14-28)22-10-5-4-9-21(22)24(25(26)31-2)27-23(30)17-32-3/h4-10,15,24-25H,11-14,16-17H2,1-3H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: SBUQPZNVZBVUTB-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.080723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32812774
• LogD (pH = 7.4): 2.1012378
• Log P: 2.9120805
• Molar Refractivity: 130.5589 cm^3
• Polarizability: 50.780476 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.55
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5