(3aS,7aR)-2-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 387306
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: [C@]12(CN(C(=O)C3(CC3)Cn3cncc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C1(CC1)Cn1cncc1)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-19-6-2-13-8-21(11-17(13,10-19)15(23)24)14(22)16(3-4-16)9-20-7-5-18-12-20/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: COTFQBKWXBKKFX-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2558372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5146282
• LogD (pH = 7.4): -2.9712803
• Log P: -2.9340615
• Molar Refractivity: 87.9518 cm^3
• Polarizability: 34.035645 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -2.76
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4