9-(2-hydroxyethyl)-1-methyl-4-(1H-1,2,3-triazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 409530
• Molecular Formular: C15H24N6O3
• Molecular Mass: 336.38946
• Monoisotopic Mass: 336.19098866
• SMILES: N1(C(=O)c2[nH]nnc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C15H24N6O3/c1-19-6-7-21(14(24)12-10-16-18-17-12)11-15(19)3-2-13(23)20(5-4-15)8-9-22/h10,22H,2-9,11H2,1H3,(H,16,17,18)
• InChIKey: FGNDBKNVHIATPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-hydroxyethyl)-1-methyl-4-(1H-1,2,3-triazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(2-hydroxyethyl)-1-methyl-4-(3H-1,2,3-triazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(2-hydroxyethyl)-1-methyl-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Polarizability: 33.209587 Å^3
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.9169297
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1461115
• LogD (pH = 7.4): -3.6778364
• Log P: -3.660832
• Molar Refractivity: 88.8049 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2
• Log P: -1.91
• LOG S: -1.33