N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase ID: 617275
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncccn1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncccn1)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-24(22,23)18-7-15(21)19-13-9-20(8-12(13)11-3-4-11)10-14-16-5-2-6-17-14/h2,5-6,11-13,18H,3-4,7-10H2,1H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: YKMGMJCSTZFDBO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.149394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9417218
• LogD (pH = 7.4): -1.2065148
• Log P: -1.1804489
• Molar Refractivity: 88.9042 cm^3
• Polarizability: 35.457527 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: 6
• H Donor: 2
• Log P: -0.97
• LOG S: -2.26
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6