N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 639567
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)scc2c1CCCC2
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H25N3O2S/c19-16(22)9-21-7-14(11-5-6-11)15(8-21)20-18(23)17-13-4-2-1-3-12(13)10-24-17/h10-11,14-15H,1-9H2,(H2,19,22)(H,20,23)/t14-,15+/m1/s1
• InChIKey: FAHQQNYDEOBWDX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.89261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51114285
• LogD (pH = 7.4): 1.7070503
• Log P: 1.7977703
• Molar Refractivity: 94.6615 cm^3
• Polarizability: 36.181267 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.5
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5