N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase ID: 511701
• Molecular Formular: C15H26N6O2S
• Molecular Mass: 354.47094
• Monoisotopic Mass: 354.1837951
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(c2nc(ccn2)N)C1)C(C)C)N1CCCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCC1)c1nccc(n1)N)C
• InChI: InChI=1S/C15H26N6O2S/c1-11(2)12-9-20(15-17-6-5-14(16)18-15)10-13(12)19-24(22,23)21-7-3-4-8-21/h5-6,11-13,19H,3-4,7-10H2,1-2H3,(H2,16,17,18)/t12-,13+/m1/s1
• InChIKey: VQWCZMAENZRQGC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-isopropylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-(4-amino-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.300789
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.58193177
• LogD (pH = 7.4): 0.4928601
• Log P: 0.6752069
• Molar Refractivity: 95.3471 cm^3
• Polarizability: 36.498894 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -3.02
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3