5-{[(1S,2R)-2-aminocyclobutyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 449242
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1(c(c([nH]c1C)C(=O)N[C@@H]1[C@@H](CC1)N)C)C(=O)O
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C12H17N3O3/c1-5-9(12(17)18)6(2)14-10(5)11(16)15-8-4-3-7(8)13/h7-8,14H,3-4,13H2,1-2H3,(H,15,16)(H,17,18)/t7-,8+/m1/s1
• InChIKey: RHCWQPOASDHAJX-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,2R)-2-aminocyclobutyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-{[(1S,2R)-2-aminocyclobutyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-({[(1S*,2R*)-2-aminocyclobutyl]amino}carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1535249
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.117854
• LogD (pH = 7.4): -2.1221614
• Log P: -2.1169116
• Molar Refractivity: 66.9477 cm^3
• Polarizability: 24.964592 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.58
• LOG S: -1.53
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 3