N-[(3S,4R)-1-(1-benzothiophene-5-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 627163
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H22N2O2S/c1-3-4-15-10-20(11-16(15)19-12(2)21)18(22)14-5-6-17-13(9-14)7-8-23-17/h5-9,15-16H,3-4,10-11H2,1-2H3,(H,19,21)/t15-,16-/m1/s1
• InChIKey: HQBJLDDBGOWLDG-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1-benzothiophene-5-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1-benzothiophene-5-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1-benzothien-5-ylcarbonyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.627335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4857883
• LogD (pH = 7.4): 2.4857886
• Log P: 2.4857886
• Molar Refractivity: 91.8485 cm^3
• Polarizability: 36.37556 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.99
• LOG S: -4.16
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4