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

• ChemBase ID: 622223
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: O[C@H]1[C@@H](c2c(C31CCN(CC3)C(=O)c1ccco1)cccc2)n1ccnc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-23-10-13-25(15)19-16-5-2-3-6-17(16)22(20(19)26)8-11-24(12-9-22)21(27)18-7-4-14-28-18/h2-7,10,13-14,19-20,26H,8-9,11-12H2,1H3/t19-,20+/m1/s1
• InChIKey: BMVYFHVKZYNBJH-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5215148
• LogD (pH = 7.4): 1.3095715
• Log P: 1.5227032
• Molar Refractivity: 104.6323 cm^3
• Polarizability: 39.778248 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.55
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2