1'-(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 731256
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1cc3c(cc1)CNCC3)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)CCNC3)cccc2
• InChI: InChI=1S/C23H26N2O2/c26-21-14-17-3-1-2-4-20(17)23(21)8-11-25(12-9-23)22(27)18-5-6-19-15-24-10-7-16(19)13-18/h1-6,13,21,24,26H,7-12,14-15H2
• InChIKey: WGKXONFTZJOWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-(1,2,3,4-tetrahydro-6-isoquinolinylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83098984
• LogD (pH = 7.4): 0.54301393
• Log P: 2.2595963
• Molar Refractivity: 107.5026 cm^3
• Polarizability: 40.968216 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -3.14
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1