ethyl 2,4-dimethyl-5-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-1H-pyrrole-3-carboxylate

• ChemBase ID: 723944
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H28N4O4/c1-5-27-17(25)14-12(2)15(21-13(14)3)16(24)23-9-6-19(7-10-23)18(26)20-8-11-22(19)4/h21H,5-11H2,1-4H3,(H,20,26)
• InChIKey: DYLABQHZUQRXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dimethyl-5-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dimethyl-5-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-1H-pyrrole-3-carboxylate
• Synonyms: ethyl 2,4-dimethyl-5-[(1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-1H-pyrrole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.093731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0032604
• LogD (pH = 7.4): 0.22358769
• Log P: 0.3225362
• Molar Refractivity: 102.8563 cm^3
• Polarizability: 38.58265 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -3.09
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4