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

• ChemBase ID: 563028
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCOCC1)O)CCN(CC2)c1ccncc1
• Canonical SMILES: O[C@H]1[C@H](N2CCOCCC2)c2c(C31CCN(CC3)c1ccncc1)cccc2
• InChI: InChI=1S/C23H29N3O2/c27-22-21(26-12-3-16-28-17-15-26)19-4-1-2-5-20(19)23(22)8-13-25(14-9-23)18-6-10-24-11-7-18/h1-2,4-7,10-11,21-22,27H,3,8-9,12-17H2/t21-,22+/m1/s1
• InChIKey: ZKWMLIHMNSZIAJ-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1552007
• LogD (pH = 7.4): -0.3219498
• Log P: 1.8849477
• Molar Refractivity: 111.2191 cm^3
• Polarizability: 42.82672 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -2.92
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 2