N-[(3R,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase ID: 692895
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@@H](C2CC2)CN(Cc2n(cnc2)C)C1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1cncn1C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-19-10-16-5-12(19)7-20-8-13(11-3-4-11)14(9-20)18-15(21)6-17-24(2,22)23/h5,10-11,13-14,17H,3-4,6-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: RPLDPJGCUZXQLR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.82231 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Molar Refractivity: 90.4582 cm^3
• Acid pKa: 10.151585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0891104
• LogD (pH = 7.4): -2.5278578
• Log P: -1.9531446

供应商提供(Chembridge)

• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• LOG S: -1.43
• H Acceptors: 5
• H Donor: 2
• Log P: -1.96