N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 437461
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2n(C)nc3c2CCCC3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-26-19(15-7-3-5-9-17(15)25-26)21(28)24-18-14-6-2-4-8-16(14)22(20(18)27)10-12-23-13-11-22/h2,4,6,8,18,20,23,27H,3,5,7,9-13H2,1H3,(H,24,28)/t18-,20+/m1/s1
• InChIKey: WJIWMMYYFACLBV-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.369085
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6792012
• LogD (pH = 7.4): -0.74472594
• Log P: 1.5184168
• Molar Refractivity: 119.5272 cm^3
• Polarizability: 41.38602 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.4
• LOG S: -3.17
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2