N-[(3S,4R)-1-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 817868
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)COCc2nc3c([nH]2)cc(cc3)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)COCc1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H28N4O3/c1-4-5-15-9-24(10-18(15)21-14(3)25)20(26)12-27-11-19-22-16-7-6-13(2)8-17(16)23-19/h6-8,15,18H,4-5,9-12H2,1-3H3,(H,21,25)(H,22,23)/t15-,18-/m1/s1
• InChIKey: RRSKDNBLRSXGMP-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-4-propyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0679305
• LogD (pH = 7.4): 1.1771442
• Log P: 1.178787
• Molar Refractivity: 102.1826 cm^3
• Polarizability: 40.882183 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.87
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7