methyl (2S,4R)-4-[3-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)propanamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 729073
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C19H26N4O3/c1-11-5-6-14-18(12(11)2)22-16(21-14)7-8-17(24)20-13-9-15(19(25)26-4)23(3)10-13/h5-6,13,15H,7-10H2,1-4H3,(H,20,24)(H,21,22)/t13-,15+/m1/s1
• InChIKey: RJYLDDRGDUXCFC-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[3-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)propanamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[3-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)propanamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-{[3-(6,7-dimethyl-1H-benzimidazol-2-yl)propanoyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4147005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1677774
• LogD (pH = 7.4): 1.4137334
• Log P: 1.4536878
• Molar Refractivity: 98.2885 cm^3
• Polarizability: 39.354393 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -3.3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6