(2R,3R)-3-amino-1'-(2H-1,3-benzodioxole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 563612
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C21H22N2O4/c22-18-14-3-1-2-4-15(14)21(19(18)24)7-9-23(10-8-21)20(25)13-5-6-16-17(11-13)27-12-26-16/h1-6,11,18-19,24H,7-10,12,22H2/t18-,19+/m1/s1
• InChIKey: DRPGGYDANFWHDX-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(2H-1,3-benzodioxole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(2H-1,3-benzodioxole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(1,3-benzodioxol-5-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6728101
• LogD (pH = 7.4): -0.44114313
• Log P: 1.2587146
• Molar Refractivity: 99.5769 cm^3
• Polarizability: 38.79871 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -2.3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 1