N-[(2R,3R)-2-ethoxy-1'-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 368208
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5cnccc5)[C@@H]3OCC)cccc4)CC2)cn(nc1)C(C)C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1cnn(c1)C(C)C)cccc2
• InChI: InChI=1S/C28H33N5O3/c1-4-36-25-24(31-26(34)20-8-7-13-29-16-20)22-9-5-6-10-23(22)28(25)11-14-32(15-12-28)27(35)21-17-30-33(18-21)19(2)3/h5-10,13,16-19,24-25H,4,11-12,14-15H2,1-3H3,(H,31,34)/t24-,25+/m1/s1
• InChIKey: GJZHJALTVHPWOV-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-(1-isopropylpyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2923155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2869427
• LogD (pH = 7.4): 2.2919424
• Log P: 2.2920072
• Molar Refractivity: 149.338 cm^3
• Polarizability: 52.35313 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: 2.4
• LOG S: -6.59
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 3