2-methanesulfonamido-N-[(3R,4S)-4-propyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 550955
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(C1)Cc1cncnc1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)Cc1cncnc1
• InChI: InChI=1S/C15H25N5O3S/c1-3-4-13-9-20(8-12-5-16-11-17-6-12)10-14(13)19-15(21)7-18-24(2,22)23/h5-6,11,13-14,18H,3-4,7-10H2,1-2H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: JKAMSICWGIUSTE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[(3R,4S)-4-propyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-methanesulfonamido-N-[(3R,4S)-4-propyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]acetamide
• Synonyms: N~2~-(methylsulfonyl)-N~1~-[(3R*,4S*)-4-propyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.150649
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.375868
• LogD (pH = 7.4): -1.6991289
• Log P: -1.2805866
• Molar Refractivity: 91.2481 cm^3
• Polarizability: 36.170444 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.38
• LOG S: -1.92
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7