(2S,4S)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-amido)pyrrolidine-2-carboxylic acid

• ChemBase ID: 376113
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)NC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C14H18N2O3S/c17-13(16-9-6-10(14(18)19)15-7-9)12-5-8-3-1-2-4-11(8)20-12/h5,9-10,15H,1-4,6-7H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1
• InChIKey: WUIBXUMJFVFGNW-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-amido)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-amido)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-[(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)amino]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6411664
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.65261644
• LogD (pH = 7.4): -0.65292394
• Log P: -0.6525921
• Molar Refractivity: 75.4642 cm^3
• Polarizability: 28.905722 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -4.76
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3