1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 592084
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)COCc2nc3c([nH]2)cc(cc3)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)COCc1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H26N4O2/c1-3-4-13-8-22(9-14(13)19)18(23)11-24-10-17-20-15-6-5-12(2)7-16(15)21-17/h5-7,13-14H,3-4,8-11,19H2,1-2H3,(H,20,21)/t13-,14-/m0/s1
• InChIKey: KTLQHNUXXJQALK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: (3R*,4S*)-1-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.404246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7308848
• LogD (pH = 7.4): -0.6239099
• Log P: 1.2441721
• Molar Refractivity: 92.7388 cm^3
• Polarizability: 37.51926 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -3.9
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6