(3S,4R)-1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 598521
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nc(N)nc(c1)C(C)C
• InChI: InChI=1S/C20H24N4O4/c1-11(2)15-8-16(23-20(21)22-15)18(25)24-9-13(14(10-24)19(26)27)12-6-4-5-7-17(12)28-3/h4-8,11,13-14H,9-10H2,1-3H3,(H,26,27)(H2,21,22,23)/t13-,14+/m0/s1
• InChIKey: PXAUMRHHFHMSDX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-amino-6-isopropylpyrimidine-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6706953
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.19881275
• LogD (pH = 7.4): -1.2551168
• Log P: 1.8475233
• Molar Refractivity: 104.3181 cm^3
• Polarizability: 39.120346 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -3.6
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 5