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

• ChemBase ID: 552295
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cscn1)cccc2
• InChI: InChI=1S/C22H27N3O3S/c1-3-18(26)24-19-15-7-5-6-8-16(15)22(20(19)28-4-2)9-11-25(12-10-22)21(27)17-13-29-14-23-17/h5-8,13-14,19-20H,3-4,9-12H2,1-2H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: ZOGWYNZQMYQJHQ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-2-ethoxy-1'-(1,3-thiazol-4-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.843043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1994405
• LogD (pH = 7.4): 2.1994398
• Log P: 2.199441
• Molar Refractivity: 112.2169 cm^3
• Polarizability: 43.107853 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -4.96
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2