(2R,3R)-1'-(1,2,5-oxadiazole-3-carbonyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 714352
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(C(=O)c1nonc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)C(=O)c1nonc1)cccc2
• InChI: InChI=1S/C21H24N4O3/c26-19-18(24-10-4-1-5-11-24)15-6-2-3-7-16(15)21(19)8-12-25(13-9-21)20(27)17-14-22-28-23-17/h1-4,6-7,14,18-19,26H,5,8-13H2/t18-,19+/m1/s1
• InChIKey: UICIMIINVVTOKK-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(1,2,5-oxadiazole-3-carbonyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-1'-(1,2,5-oxadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-(1,2,5-oxadiazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0675082
• LogD (pH = 7.4): -0.42333034
• Log P: 1.0701569
• Molar Refractivity: 106.9825 cm^3
• Polarizability: 39.715584 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -3.28
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2