(2R,3R)-1'-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 655455
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(Cc1n(nc(c1)C)C)CC2
• Canonical SMILES: Cc1cc(n(n1)C)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1C
• InChI: InChI=1S/C23H29N5O/c1-16-14-18(26(3)25-16)15-27-11-8-23(9-12-27)20-7-5-4-6-19(20)21(22(23)29)28-13-10-24-17(28)2/h4-7,10,13-14,21-22,29H,8-9,11-12,15H2,1-3H3/t21-,22+/m1/s1
• InChIKey: KVFMTIKZGMRLIC-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(2-methylimidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8604544
• LogD (pH = 7.4): 0.68754137
• Log P: 1.5850922
• Molar Refractivity: 125.2847 cm^3
• Polarizability: 43.67814 Å^3
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.13
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 3