(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 534849
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H22N4O3/c1-9-11(6-17-16(18-9)19(2)3)14(21)20-7-12(10-4-5-10)13(8-20)15(22)23/h6,10,12-13H,4-5,7-8H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: UQICHHPZDFIBFY-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.758601
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1872507
• LogD (pH = 7.4): -2.6499214
• Log P: 0.32814783
• Molar Refractivity: 86.0061 cm^3
• Polarizability: 31.826525 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.16
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4