1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 446135
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CN(Cc1ccncc1)C)CC2
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O2/c1-25(14-16-6-10-24-11-7-16)15-19(27)26-12-8-22(9-13-26)18-5-3-2-4-17(18)20(23)21(22)28/h2-7,10-11,20-21,28H,8-9,12-15,23H2,1H3/t20-,21+/m1/s1
• InChIKey: VNQBNUKUQFYUTB-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: (2R*,3R*)-3-amino-1'-[N-methyl-N-(4-pyridinylmethyl)glycyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.123429
• LogD (pH = 7.4): -1.629217
• Log P: 0.17960578
• Molar Refractivity: 109.0242 cm^3
• Polarizability: 42.695004 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -1.49
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4