4-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 574847
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1nc2c(n1CCC(=O)N1CC3(N(CC1)C)CCN(C(=O)CC3)C)cccc2
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H28N6O2/c1-23-12-10-20(9-7-18(23)27)15-25(14-13-24(20)2)19(28)8-11-26-17-6-4-3-5-16(17)21-22-26/h3-6H,7-15H2,1-2H3
• InChIKey: JHFXRVIFZRCVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1610196
• LogD (pH = 7.4): -0.42396918
• Log P: 0.14352073
• Molar Refractivity: 117.3346 cm^3
• Polarizability: 42.037678 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -3.13
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3