(2S,4S)-4-amino-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 424585
• Molecular Formular: C15H18ClN3OS
• Molecular Mass: 323.84092
• Monoisotopic Mass: 323.08591089
• SMILES: N1([C@H](C(=O)NCc2c3c(sc2)ccc(c3)Cl)C[C@@H](C1)N)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1csc2c1cc(Cl)cc2)N
• InChI: InChI=1S/C15H18ClN3OS/c1-19-7-11(17)5-13(19)15(20)18-6-9-8-21-14-3-2-10(16)4-12(9)14/h2-4,8,11,13H,5-7,17H2,1H3,(H,18,20)/t11-,13-/m0/s1
• InChIKey: NNMBCSNJXCLQDI-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-[(5-chloro-1-benzothien-3-yl)methyl]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5271273
• LogD (pH = 7.4): -0.29306293
• Log P: 1.6526031
• Molar Refractivity: 85.8108 cm^3
• Polarizability: 34.774372 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -3.9
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3