1-methyl-1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 821291
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1nn3c(c1)CNCC3)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)Cc1nn3c(c1)CNCC3)cccc2
• InChI: InChI=1S/C20H25N5O/c1-23-18-5-3-2-4-17(18)20(19(23)26)6-9-24(10-7-20)14-15-12-16-13-21-8-11-25(16)22-15/h2-5,12,21H,6-11,13-14H2,1H3
• InChIKey: QMWRVZCSWNHOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1-methyl-1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1-methyl-1'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8571436
• LogD (pH = 7.4): 0.17368077
• Log P: 0.81885064
• Molar Refractivity: 112.4515 cm^3
• Polarizability: 38.959137 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.18
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2