9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 380787
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)c2c[nH]cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cc[nH]c1
• InChI: InChI=1S/C18H28N4O3/c1-20-9-10-22(17(24)15-4-7-19-13-15)14-18(20)5-3-16(23)21(8-6-18)11-12-25-2/h4,7,13,19H,3,5-6,8-12,14H2,1-2H3
• InChIKey: WWWMFFDVSCMTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrol-3-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4871886
• LogD (pH = 7.4): -0.7900542
• Log P: -0.33269623
• Molar Refractivity: 96.393 cm^3
• Polarizability: 36.80951 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.75
• LOG S: -2.41
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4