3-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 489956
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC2(CC1)N(C)CCCNC2=O)C)C(=O)C
• InChI: InChI=1S/C19H28N4O3/c1-12-15(13(2)21-16(12)14(3)24)17(25)23-10-6-19(7-11-23)18(26)20-8-5-9-22(19)4/h21H,5-11H2,1-4H3,(H,20,26)
• InChIKey: LZZCEMSZJYANQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.461712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9509723
• LogD (pH = 7.4): -0.5721607
• Log P: -0.42014146
• Molar Refractivity: 101.3506 cm^3
• Polarizability: 37.864796 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.94
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2