(3S,4S)-1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 533817
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c1(nc(N2C[C@@H](C(=O)O)[C@@H](C2)CCC)cc(n1)N)N1CCOCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H25N5O3/c1-2-3-11-9-21(10-12(11)15(22)23)14-8-13(17)18-16(19-14)20-4-6-24-7-5-20/h8,11-12H,2-7,9-10H2,1H3,(H,22,23)(H2,17,18,19)/t11-,12-/m1/s1
• InChIKey: BSGGMFGXCBAWKR-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.98372
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.0074852575
• LogD (pH = 7.4): -0.6479117
• Log P: 0.031103937
• Molar Refractivity: 93.2279 cm^3
• Polarizability: 33.869263 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -3.0
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5