(1R,5S,6R)-3-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 404478
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@H]2[C@H]([C@@H]2C(=O)O)C1)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H24N4O5/c1-18(2,16(25)26)12-7-19-17(20-14(12)21-3-5-27-6-4-21)22-8-10-11(9-22)13(10)15(23)24/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,23,24)(H,25,26)/t10-,11+,13+
• InChIKey: DGMFWNNPTKDOEW-PJXYFTJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[5-(1-carboxy-1-methylethyl)-4-morpholin-4-ylpyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2401242
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.8111418
• LogD (pH = 7.4): -4.179631
• Log P: -0.4594379
• Molar Refractivity: 97.6175 cm^3
• Polarizability: 36.28139 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.28
• LOG S: -1.79
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 5