2-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 382356
• Molecular Formular: C16H26N6O3
• Molecular Mass: 350.41604
• Monoisotopic Mass: 350.20663872
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nnn(c1)CCN
• InChI: InChI=1S/C16H26N6O3/c1-25-10-9-20-6-2-3-16(15(20)24)4-7-21(12-16)14(23)13-11-22(8-5-17)19-18-13/h11H,2-10,12,17H2,1H3
• InChIKey: HSZAUALXYNVKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.187974
• LogD (pH = 7.4): -3.3602288
• Log P: -1.1879774
• Molar Refractivity: 103.4244 cm^3
• Polarizability: 35.0305 Å^3
• Polar Surface Area: 106.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.66
• LOG S: -0.79
• Polar Surface Area: 106.58 Å^2
• Rotatable Bonds: 6