(2R,3R)-3-methoxy-1'-(3-methoxypropyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 697283
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(CC2)CCCOC
• Canonical SMILES: COCCCN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)OC
• InChI: InChI=1S/C18H27NO3/c1-21-13-5-10-19-11-8-18(9-12-19)15-7-4-3-6-14(15)16(22-2)17(18)20/h3-4,6-7,16-17,20H,5,8-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: YAKSGDYXSIECPP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9330919
• LogD (pH = 7.4): -0.3920562
• Log P: 1.3174047
• Molar Refractivity: 87.8709 cm^3
• Polarizability: 34.411087 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -1.44
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5