N-{3-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 557425
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: N1(C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1)C(=O)CCNS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-24(22,23)18-8-5-14(21)20-9-12(11-3-4-11)13(10-20)19-15-16-6-2-7-17-15/h2,6-7,11-13,18H,3-5,8-10H2,1H3,(H,16,17,19)/t12-,13+/m1/s1
• InChIKey: DANFAABJMJEGDU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-{3-[(3S*,4R*)-3-cyclopropyl-4-(2-pyrimidinylamino)-1-pyrrolidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.217798
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2341353
• LogD (pH = 7.4): -1.231104
• Log P: -1.2310059
• Molar Refractivity: 90.5867 cm^3
• Polarizability: 35.090626 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -2.94
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6