(2S,4S)-4-amino-1-(4-ethyl-5-methylthiophene-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 725929
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H25N3O2S/c1-5-12-10(4)22-8-13(12)16(21)19-7-11(17)6-14(19)15(20)18-9(2)3/h8-9,11,14H,5-7,17H2,1-4H3,(H,18,20)/t11-,14-/m0/s1
• InChIKey: TWZDCMGZXNTQII-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(4-ethyl-5-methylthiophene-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(4-ethyl-5-methylthiophene-3-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.330178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2528358
• LogD (pH = 7.4): -0.050772727
• Log P: 1.6868051
• Molar Refractivity: 88.9667 cm^3
• Polarizability: 33.94815 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.7
• LOG S: -2.16
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4