N-[(2R,3R)-2-ethoxy-1'-[2-(phenylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 353129
• Molecular Formular: C26H32N2O3S
• Molecular Mass: 452.60888
• Monoisotopic Mass: 452.21336389
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)CSc1ccccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CSc1ccccc1)cccc2
• InChI: InChI=1S/C26H32N2O3S/c1-3-22(29)27-24-20-12-8-9-13-21(20)26(25(24)31-4-2)14-16-28(17-15-26)23(30)18-32-19-10-6-5-7-11-19/h5-13,24-25H,3-4,14-18H2,1-2H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: RLFVKNUOOYXQEL-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-[2-(phenylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-[2-(phenylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[(phenylthio)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.32847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2920816
• LogD (pH = 7.4): 3.292081
• Log P: 3.2920816
• Molar Refractivity: 129.1154 cm^3
• Polarizability: 50.394585 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: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -5.43
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4