N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[4-(thiophen-2-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 605786
• Molecular Formular: C27H36N2O4S
• Molecular Mass: 484.65074
• Monoisotopic Mass: 484.23957864
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)CCCc1sccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CCCc1cccs1)cccc2
• InChI: InChI=1S/C27H36N2O4S/c1-3-23(30)28-25-21-10-4-5-11-22(21)27(26(25)33-18-17-32-2)13-15-29(16-14-27)24(31)12-6-8-20-9-7-19-34-20/h4-5,7,9-11,19,25-26H,3,6,8,12-18H2,1-2H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: LKIUXEWTEYHQQA-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[4-(thiophen-2-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[4-(thiophen-2-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-(2-methoxyethoxy)-1'-[4-(2-thienyl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.387039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5331984
• LogD (pH = 7.4): 3.533198
• Log P: 3.5331986
• Molar Refractivity: 133.9727 cm^3
• Polarizability: 52.22528 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -5.72
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8