N-[(3R,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 674399
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: N1(c2nc(ccn2)OC)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: COc1ccnc(n1)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C13H20N4O3S/c1-20-12-5-6-14-13(15-12)17-7-10(9-3-4-9)11(8-17)16-21(2,18)19/h5-6,9-11,16H,3-4,7-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: IYMCWLGWBZTWBV-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(4-methoxy-2-pyrimidinyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.329824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.43759742
• LogD (pH = 7.4): 0.48454678
• Log P: 0.4856405
• Molar Refractivity: 79.1986 cm^3
• Polarizability: 30.871359 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -2.91
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4