1-{4-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 752639
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(C1CCN(C(=O)C)CC1)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O3/c1-15(24)22-11-7-16(8-12-22)23-13-9-21(10-14-23)18-6-4-3-5-17(18)19(26-2)20(21)25/h3-6,16,19-20,25H,7-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: SITGOVNOXNGKJP-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl}ethanone
• Synonyms: (2R*,3R*)-1'-(1-acetyl-4-piperidinyl)-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6796176
• LogD (pH = 7.4): -1.1237916
• Log P: 0.558121
• Molar Refractivity: 101.6843 cm^3
• Polarizability: 39.724854 Å^3
• Polar Surface Area: 53.01 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: 0.96
• LOG S: -2.63
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2