N-[(3S,4R)-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 542810
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CCn1c(CN2C[C@H]([C@@H](C2)C(C)C)NC(=O)C)nc2c1cccc2
• InChI: InChI=1S/C19H28N4O/c1-5-23-18-9-7-6-8-16(18)21-19(23)12-22-10-15(13(2)3)17(11-22)20-14(4)24/h6-9,13,15,17H,5,10-12H2,1-4H3,(H,20,24)/t15-,17+/m0/s1
• InChIKey: OLSNAQJQGZNHHS-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.943239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06250362
• LogD (pH = 7.4): 1.6142651
• Log P: 2.0355272
• Molar Refractivity: 96.0097 cm^3
• Polarizability: 38.68792 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.28
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5