3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 652311
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S(=O)(=O)(N(C)C)CCCN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)CCCS(=O)(=O)N(C)C)cccc2
• InChI: InChI=1S/C18H28N2O3S/c1-19(2)24(22,23)13-5-10-20-11-8-18(9-12-20)16-7-4-3-6-15(16)14-17(18)21/h3-4,6-7,17,21H,5,8-14H2,1-2H3
• InChIKey: UGUSUNMTRNLFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3335001
• LogD (pH = 7.4): -0.5804578
• Log P: 0.53301686
• Molar Refractivity: 96.8838 cm^3
• Polarizability: 38.26953 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -2.21
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4