3-(2H-1,3-benzodioxol-5-yl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 767366
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O4/c26-20(8-6-15-5-7-18-19(13-15)29-14-28-18)25-21-16-3-1-2-4-17(16)23(22(21)27)9-11-24-12-10-23/h1-5,7,13,21-22,24,27H,6,8-12,14H2,(H,25,26)/t21-,22+/m1/s1
• InChIKey: QEDWYXAWWKQIBA-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.023375
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3051876
• LogD (pH = 7.4): -0.37078074
• Log P: 1.8923529
• Molar Refractivity: 108.1072 cm^3
• Polarizability: 42.691822 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.86
• LOG S: -4.52
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 4