8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 835542
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-5-22-12(2)10-14(13(22)3)17(24)21-8-6-19(7-9-21)15(18(25)26)11-16(23)20(19)4/h10,15H,5-9,11H2,1-4H3,(H,25,26)
• InChIKey: CTWWXYIXZNWZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.3980286
• LogD (pH = 7.4): -3.0466487
• Log P: 0.113853134
• Molar Refractivity: 98.2264 cm^3
• Polarizability: 36.75028 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9975092
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.45
• LOG S: -2.22
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1