N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 776221
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)n(ncc1)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccnn2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-23-15(7-10-21-23)18(24)22-16-13-5-3-4-6-14(13)19(17(16)25-2)8-11-20-12-9-19/h3-7,10,16-17,20H,8-9,11-12H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: LLXOESFXJFURGE-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpyrazole-3-carboxamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3837988
• LogD (pH = 7.4): -1.6837149
• Log P: 0.83537304
• Molar Refractivity: 107.22 cm^3
• Polarizability: 36.821438 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.22
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3