N-[(2R,3R)-1'-(1-methyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 561057
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)CC)OCc3cnccc3)CC2)n(ncc1)C
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C27H31N5O3/c1-3-23(33)30-24-20-8-4-5-9-21(20)27(25(24)35-18-19-7-6-13-28-17-19)11-15-32(16-12-27)26(34)22-10-14-29-31(22)2/h4-10,13-14,17,24-25H,3,11-12,15-16,18H2,1-2H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: MTBZFRICZBACPT-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(1-methyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(2-methylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.854426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5924895
• LogD (pH = 7.4): 1.651825
• Log P: 1.6526519
• Molar Refractivity: 143.8685 cm^3
• Polarizability: 50.72453 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: -5.8
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5