8-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 425222
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)Cn1nc3c(n1)cccc3)CC2)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C17H20N6O3/c1-20-15(25)17(21(2)16(20)26)7-9-22(10-8-17)14(24)11-23-18-12-5-3-4-6-13(12)19-23/h3-6H,7-11H2,1-2H3
• InChIKey: QOHDMYMUCJPPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[2-(1,2,3-benzotriazol-2-yl)acetyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2H-1,2,3-benzotriazol-2-ylacetyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33310893
• LogD (pH = 7.4): -0.33310854
• Log P: -0.33310854
• Molar Refractivity: 103.6387 cm^3
• Polarizability: 36.23477 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -2.38
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2