9-ethyl-4-(1H-indazole-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 572827
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N5O2/c1-3-24-11-10-20(9-8-17(24)26)14-25(13-12-23(20)2)19(27)18-15-6-4-5-7-16(15)21-22-18/h4-7H,3,8-14H2,1-2H3,(H,21,22)
• InChIKey: UUENHJNIBLAHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-4-(1H-indazole-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-ethyl-4-(1H-indazole-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-ethyl-4-(1H-indazol-3-ylcarbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.196604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3795042
• LogD (pH = 7.4): 0.2916472
• Log P: 0.7001153
• Molar Refractivity: 104.9824 cm^3
• Polarizability: 40.860027 Å^3
• Polar Surface Area: 72.54 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: 0.64
• LOG S: -2.44
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2