(2S,4R)-N,N-diethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 536527
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc2c(s1)CCCC2)CC
• InChI: InChI=1S/C19H29N3O2S/c1-4-22(5-2)19(24)15-11-14(12-21(15)3)20-18(23)17-10-13-8-6-7-9-16(13)25-17/h10,14-15H,4-9,11-12H2,1-3H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: FCURFXBKCLMXQG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-amido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-methyl-4-[(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.746333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3647561
• LogD (pH = 7.4): 2.482684
• Log P: 2.5559485
• Molar Refractivity: 101.8717 cm^3
• Polarizability: 38.74108 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.83
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5