1-methyl-1'-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 643804
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C(C)C)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-13(2)15-12-16(22-21-15)18(25)24-10-8-20(9-11-24)14-6-4-5-7-17(14)23(3)19(20)26/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)
• InChIKey: HXMNTBXQZLMOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1'-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-(5-isopropyl-2H-pyrazole-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.9563556
• Log P: 1.9583668
• Molar Refractivity: 100.6007 cm^3
• Polarizability: 37.648273 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.722796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9582403

供应商提供(Chembridge)

• Log P: 1.42
• LOG S: -2.98
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1