N-[(2R,3R)-1'-(4-methyl-2-oxopentanoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 414950
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)C(=O)CC(C)C)CC2
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC2(CC1)[C@@H](OCc1ccncc1)[C@@H](c1c2cccc1)NC(=O)C)C
• InChI: InChI=1S/C27H33N3O4/c1-18(2)16-23(32)26(33)30-14-10-27(11-15-30)22-7-5-4-6-21(22)24(29-19(3)31)25(27)34-17-20-8-12-28-13-9-20/h4-9,12-13,18,24-25H,10-11,14-17H2,1-3H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: JSNNGVINYNNDGU-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(4-methyl-2-oxopentanoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(4-methyl-2-oxopentanoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: N-[(2R*,3R*)-1'-(4-methyl-2-oxopentanoyl)-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.086257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.366996
• LogD (pH = 7.4): 2.4698918
• Log P: 2.4714236
• Molar Refractivity: 128.9127 cm^3
• Polarizability: 50.205772 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -4.76
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6