(2R,3R)-1'-(4-aminopyridine-2-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 392813
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1cc(N)ccn1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1nccc(c1)N)C
• InChI: InChI=1S/C21H26N4O2/c1-24(2)18-15-5-3-4-6-16(15)21(19(18)26)8-11-25(12-9-21)20(27)17-13-14(22)7-10-23-17/h3-7,10,13,18-19,26H,8-9,11-12H2,1-2H3,(H2,22,23)/t18-,19+/m1/s1
• InChIKey: XNRQFYJCCOVBID-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(4-aminopyridine-2-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-(4-aminopyridine-2-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-[(4-amino-2-pyridinyl)carbonyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914659
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.397799
• LogD (pH = 7.4): -0.63411033
• Log P: 0.7903613
• Molar Refractivity: 106.0508 cm^3
• Polarizability: 40.25371 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.28
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 2