1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 529061
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)CCc1nccnc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(2)20-17-5-3-4-6-18(17)22(21(20)28)9-13-26(14-10-22)19(27)8-7-16-15-23-11-12-24-16/h3-6,11-12,15,20-21,28H,7-10,13-14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: YOGNLGVGBFIIMY-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyrazin-2-yl)propan-1-one
• Synonyms: (2R*,3R*)-3-(dimethylamino)-1'-[3-(2-pyrazinyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9146595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7800562
• LogD (pH = 7.4): -1.1087312
• Log P: 0.31441453
• Molar Refractivity: 107.7941 cm^3
• Polarizability: 42.11612 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.99
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4