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

• ChemBase ID: 687131
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)c1cncnc1)CC2
• Canonical SMILES: O[C@H]1[C@H](n2cncc2)c2c(C31CCN(CC3)C(=O)c1cncnc1)cccc2
• InChI: InChI=1S/C21H21N5O2/c27-19-18(26-10-7-22-14-26)16-3-1-2-4-17(16)21(19)5-8-25(9-6-21)20(28)15-11-23-13-24-12-15/h1-4,7,10-14,18-19,27H,5-6,8-9H2/t18-,19+/m1/s1
• InChIKey: DDZQDQZGZLACAL-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(1H-imidazol-1-yl)-1'-(pyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(imidazol-1-yl)-1'-(pyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(1H-imidazol-1-yl)-1'-(5-pyrimidinylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10586954
• LogD (pH = 7.4): 0.35832408
• Log P: 0.4158814
• Molar Refractivity: 104.465 cm^3
• Polarizability: 39.358482 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.81
• LOG S: -2.56
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2