N-[(3S,4R)-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 400213
• Molecular Formular: C20H33N3OS
• Molecular Mass: 363.56052
• Monoisotopic Mass: 363.23443369
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1scc(c1)CN1CCCCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C20H33N3OS/c1-3-7-18-12-23(14-20(18)21-16(2)24)13-19-10-17(15-25-19)11-22-8-5-4-6-9-22/h10,15,18,20H,3-9,11-14H2,1-2H3,(H,21,24)/t18-,20-/m1/s1
• InChIKey: AEDDMDJFXUDCGP-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-4-propylpyrrolidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5812764
• LogD (pH = 7.4): 0.8089816
• Log P: 2.9578123
• Molar Refractivity: 105.7539 cm^3
• Polarizability: 41.242195 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.91
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7