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

• ChemBase ID: 364896
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(s1)CCCC2)N
• InChI: InChI=1S/C15H21N3O2S/c1-17-14(19)11-7-10(16)8-18(11)15(20)13-6-9-4-2-3-5-12(9)21-13/h6,10-11H,2-5,7-8,16H2,1H3,(H,17,19)/t10-,11+/m1/s1
• InChIKey: OANRNBOETMFTOK-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9129338
• LogD (pH = 7.4): -0.7108602
• Log P: 1.0267043
• Molar Refractivity: 82.3052 cm^3
• Polarizability: 31.402203 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.26
• LOG S: -2.97
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2