(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]pyrrolidin-3-amine

• ChemBase ID: 519316
• Molecular Formular: C15H22FN5O
• Molecular Mass: 307.3664832
• Monoisotopic Mass: 307.18083857
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)ncc(c1N1CCOCC1)F
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C15H22FN5O/c16-12-7-18-15(19-14(12)20-3-5-22-6-4-20)21-8-11(10-1-2-10)13(17)9-21/h7,10-11,13H,1-6,8-9,17H2/t11-,13+/m1/s1
• InChIKey: ZGRXLCSEMPOTRI-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 30.827723 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6549692
• LogD (pH = 7.4): -0.9967383
• Log P: 1.3616717
• Molar Refractivity: 83.4101 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -2.05