N-[(3R,4S)-4-cyclopropyl-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 540375
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)NC(=O)C)C2CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C16H24N4O2S/c1-4-17-16-18-9(2)14(23-16)15(22)20-7-12(11-5-6-11)13(8-20)19-10(3)21/h11-13H,4-8H2,1-3H3,(H,17,18)(H,19,21)/t12-,13+/m1/s1
• InChIKey: AXABRHFPDFWVFT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-((3R*,4S*)-4-cyclopropyl-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.910252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4247448
• LogD (pH = 7.4): 0.42492446
• Log P: 0.4249268
• Molar Refractivity: 90.6535 cm^3
• Polarizability: 33.92442 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.52
• LOG S: -2.52
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5