4-(1H-imidazol-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 342887
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: C12(N(CCN(C1)Cc1ncc[nH]1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]ccn1
• InChI: InChI=1S/C17H29N5O2/c1-20-9-10-21(13-15-18-6-7-19-15)14-17(20)4-3-16(23)22(8-5-17)11-12-24-2/h6-7H,3-5,8-14H2,1-2H3,(H,18,19)
• InChIKey: PCZALIDUWOYIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(1H-imidazol-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(1H-imidazol-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.25682
• LogD (pH = 7.4): -2.0592358
• Log P: -0.8144796
• Molar Refractivity: 93.5869 cm^3
• Polarizability: 36.42794 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -2.66
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 5