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

• ChemBase ID: 780620
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)c1sccc1)CC2
• Canonical SMILES: O[C@H]1[C@H](n2cncc2)c2c(C31CCN(CC3)C(=O)c1cccs1)cccc2
• InChI: InChI=1S/C21H21N3O2S/c25-19-18(24-12-9-22-14-24)15-4-1-2-5-16(15)21(19)7-10-23(11-8-21)20(26)17-6-3-13-27-17/h1-6,9,12-14,18-19,25H,7-8,10-11H2/t18-,19+/m1/s1
• InChIKey: AADSDCQAHLGKSU-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7305238
• LogD (pH = 7.4): 2.1947157
• Log P: 2.252273
• Molar Refractivity: 104.6906 cm^3
• Polarizability: 39.80934 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.84
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2