3-amino-1-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 694007
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(cc(c1C)CN1CC(C(=O)O)(CC1)N)C)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1c(C)cc(c1C)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C18H24N4O2/c1-12-4-6-20-16(8-12)22-13(2)9-15(14(22)3)10-21-7-5-18(19,11-21)17(23)24/h4,6,8-9H,5,7,10-11,19H2,1-3H3,(H,23,24)
• InChIKey: KDTKQVGNCDFORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -5.13

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.6441363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.799698
• LogD (pH = 7.4): -0.49836296
• Log P: -0.5036079
• Molar Refractivity: 104.4911 cm^3
• Polarizability: 35.910553 Å^3
• Polar Surface Area: 84.38 Å^2