11-(1H-indazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 782698
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H27N5O/c1-22-12-8-19(9-13-22)14-24(11-5-10-23(19)2)18(25)17-15-6-3-4-7-16(15)20-21-17/h3-4,6-7H,5,8-14H2,1-2H3,(H,20,21)
• InChIKey: NXPPKBDFQVVXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1H-indazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(1H-indazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(1H-indazol-3-ylcarbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.239268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7118914
• LogD (pH = 7.4): -1.0525882
• Log P: 0.5662058
• Molar Refractivity: 100.8291 cm^3
• Polarizability: 39.347664 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.61
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 1