N-[(2R,3R)-1'-(1-ethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 364739
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)C)OCc3ncccc3)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCc1ccccn1)NC(=O)C
• InChI: InChI=1S/C27H31N5O3/c1-3-32-17-20(16-29-32)26(34)31-14-11-27(12-15-31)23-10-5-4-9-22(23)24(30-19(2)33)25(27)35-18-21-8-6-7-13-28-21/h4-10,13,16-17,24-25H,3,11-12,14-15,18H2,1-2H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: RHIGTZVPFLTFET-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(1-ethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(1-ethylpyrazole-4-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: N-[(2R*,3R*)-1'-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4622431
• LogD (pH = 7.4): 1.47029
• Log P: 1.4703947
• Molar Refractivity: 143.5905 cm^3
• Polarizability: 50.723885 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.13
• LOG S: -5.66
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5