1-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase ID: 832970
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: N1(C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1)C(=O)CCS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)Nc1ncccn1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-23(21,22)8-5-14(20)19-9-12(11-3-4-11)13(10-19)18-15-16-6-2-7-17-15/h2,6-7,11-13H,3-5,8-10H2,1H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: HHUUFNDNMNZJRZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylsulfonyl)propanoyl]-3-pyrrolidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511182
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0713437
• LogD (pH = 7.4): -1.0682546
• Log P: -1.068215
• Molar Refractivity: 88.0731 cm^3
• Polarizability: 33.93373 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -2.82
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6