2-(2,6-dimethoxypyridin-3-yl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid

• ChemBase ID: 682304
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: c1(c(nc(cc1)OC)OC)C(C(=O)O)N(CCN1CCCC1)C
• Canonical SMILES: COc1nc(OC)ccc1C(C(=O)O)N(CCN1CCCC1)C
• InChI: InChI=1S/C16H25N3O4/c1-18(10-11-19-8-4-5-9-19)14(16(20)21)12-6-7-13(22-2)17-15(12)23-3/h6-7,14H,4-5,8-11H2,1-3H3,(H,20,21)
• InChIKey: SGEJODDKAPOFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxypyridin-3-yl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: (2,6-dimethoxypyridin-3-yl)({methyl[2-(pyrrolidin-1-yl)ethyl]amino})acetic acid
• Synonyms: (2,6-dimethoxypyridin-3-yl)[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9898913
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1284415
• LogD (pH = 7.4): -1.0537544
• Log P: -1.0507996
• Molar Refractivity: 87.3872 cm^3
• Polarizability: 33.90603 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.3
• LOG S: -5.59
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 8