N-[(2R,3R)-1'-(2H-1,3-benzodioxol-4-ylmethyl)-2-(benzyloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 716812
• Molecular Formular: C30H32N2O4
• Molecular Mass: 484.58608
• Monoisotopic Mass: 484.23620751
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(Cc1c3OCOc3ccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C30H32N2O4/c1-21(33)31-27-24-11-5-6-12-25(24)30(29(27)34-19-22-8-3-2-4-9-22)14-16-32(17-15-30)18-23-10-7-13-26-28(23)36-20-35-26/h2-13,27,29H,14-20H2,1H3,(H,31,33)/t27-,29+/m1/s1
• InChIKey: QHFXYLAQJNCYDF-PXJZQJOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.267818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2247243
• LogD (pH = 7.4): 2.9782925
• Log P: 4.088565
• Molar Refractivity: 138.0554 cm^3
• Polarizability: 54.195866 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -4.49
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6