8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 440506
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1nn(c3c1c(Cl)ccc3)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H22ClN5O2/c1-3-24-17(26)20-16(25)18(24)7-9-23(10-8-18)11-13-15-12(19)5-4-6-14(15)22(2)21-13/h4-6H,3,7-11H2,1-2H3,(H,20,25,26)
• InChIKey: FOIONJIQVBVKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(4-chloro-1-methylindazol-3-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2065525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6512244
• LogD (pH = 7.4): 0.94016355
• Log P: 1.2419444
• Molar Refractivity: 110.3086 cm^3
• Polarizability: 39.19497 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.67
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3