(2R,3R)-3-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 407886
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(nnc(c1)c1ncccc1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](n2nnc(c2)c2ccccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H21N5O/c26-19-18(25-13-17(23-24-25)16-7-3-4-10-22-16)14-5-1-2-6-15(14)20(19)8-11-21-12-9-20/h1-7,10,13,18-19,21,26H,8-9,11-12H2/t18-,19+/m1/s1
• InChIKey: DTPUYWUUQJIMEX-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.764279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1793905
• LogD (pH = 7.4): -0.24620125
• Log P: 2.0183067
• Molar Refractivity: 109.2085 cm^3
• Polarizability: 39.341087 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -1.69
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 2