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

• ChemBase ID: 433393
• Molecular Formular: C14H23N5O3S
• Molecular Mass: 341.42912
• Monoisotopic Mass: 341.15216062
• SMILES: S(=O)(=O)(NCC(=O)N[C@H]1CN(c2ncccn2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)c1ncccn1
• InChI: InChI=1S/C14H23N5O3S/c1-3-5-11-9-19(14-15-6-4-7-16-14)10-12(11)18-13(20)8-17-23(2,21)22/h4,6-7,11-12,17H,3,5,8-10H2,1-2H3,(H,18,20)/t11-,12-/m0/s1
• InChIKey: IVMWDUJGJHIVNQ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.149337
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4373157
• LogD (pH = 7.4): -0.4358653
• Log P: -0.43515354
• Molar Refractivity: 87.08 cm^3
• Polarizability: 33.973984 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: 0.43
• LOG S: -2.06
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6