N-[(3S,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 695697
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C19H28N4O/c1-11(2)15-8-23(9-17(15)20-14(5)24)10-18-21-16-7-6-12(3)13(4)19(16)22-18/h6-7,11,15,17H,8-10H2,1-5H3,(H,20,24)(H,21,22)/t15-,17+/m0/s1
• InChIKey: UFAABRHZHPXNEF-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.074249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6507058
• LogD (pH = 7.4): 2.2018101
• Log P: 2.481886
• Molar Refractivity: 96.4468 cm^3
• Polarizability: 38.609524 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -4.15
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4