(2R,3R)-3-(morpholin-4-yl)-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 348326
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(Cc1cnccc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)Cc1cccnc1)cccc2
• InChI: InChI=1S/C23H29N3O2/c27-22-21(26-12-14-28-15-13-26)19-5-1-2-6-20(19)23(22)7-10-25(11-8-23)17-18-4-3-9-24-16-18/h1-6,9,16,21-22,27H,7-8,10-15,17H2/t21-,22+/m1/s1
• InChIKey: ONEALVMIFJZRDA-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(morpholin-4-yl)-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(morpholin-4-yl)-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(4-morpholinyl)-1'-(3-pyridinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6458654
• LogD (pH = 7.4): 0.46774116
• Log P: 1.6583408
• Molar Refractivity: 110.4678 cm^3
• Polarizability: 43.218445 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -0.87
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3