2-{2-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase ID: 793661
• Molecular Formular: C18H29N5O4
• Molecular Mass: 379.45396
• Monoisotopic Mass: 379.22195443
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@@H]([C@H](C1)O)N(C)C)N1CCOCC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C18H29N5O4/c1-18(2,16(25)26)12-9-19-17(20-15(12)22-5-7-27-8-6-22)23-10-13(21(3)4)14(24)11-23/h9,13-14,24H,5-8,10-11H2,1-4H3,(H,25,26)/t13-,14-/m0/s1
• InChIKey: WUJNSPZQMGQRIH-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC Traditional name: 2-{2-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• Synonyms: 2-{2-[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.367187
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.7067442
• LogD (pH = 7.4): -1.4206357
• Log P: -1.4113563
• Molar Refractivity: 102.9794 cm^3
• Polarizability: 38.56163 Å^3
• Polar Surface Area: 102.26 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: -0.45
• LOG S: -3.65
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 5