1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 447405
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)ccs3)cccc2
• InChI: InChI=1S/C20H20N2O2S/c23-18-11-13-3-1-2-4-14(13)20(18)6-8-22(9-7-20)19(24)16-12-17-15(21-16)5-10-25-17/h1-5,10,12,18,21,23H,6-9,11H2
• InChIKey: KAPZPEOAZGLYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.813515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5666516
• LogD (pH = 7.4): 2.5652027
• Log P: 2.5666702
• Molar Refractivity: 98.7989 cm^3
• Polarizability: 38.57913 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.82
• LOG S: -4.18
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1