(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 859632
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O5/c1-19-18-20-5-11(6-21-18)16(23)22-7-12(13(8-22)17(24)25)10-2-3-14-15(4-10)27-9-26-14/h2-6,12-13H,7-9H2,1H3,(H,24,25)(H,19,20,21)/t12-,13+/m0/s1
• InChIKey: JYMQWNQOZAIZQU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.297264
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.8061798
• LogD (pH = 7.4): -3.026636
• Log P: 0.18301505
• Molar Refractivity: 95.6943 cm^3
• Polarizability: 35.537052 Å^3
• Polar Surface Area: 113.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.21
• LOG S: -3.03
• Polar Surface Area: 113.88 Å^2
• Rotatable Bonds: 4