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

• ChemBase ID: 788560
• Molecular Formular: C20H21NO4S
• Molecular Mass: 371.45004
• Monoisotopic Mass: 371.11912916
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1scc3c1OCCO3)cccc2
• InChI: InChI=1S/C20H21NO4S/c22-16-11-13-3-1-2-4-14(13)20(16)5-7-21(8-6-20)19(23)18-17-15(12-26-18)24-9-10-25-17/h1-4,12,16,22H,5-11H2
• InChIKey: USSQLUUIHFFRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0873728
• LogD (pH = 7.4): 2.0873728
• Log P: 2.0873728
• Molar Refractivity: 98.7923 cm^3
• Polarizability: 37.73553 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.75
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 1