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

• ChemBase ID: 625032
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: [C@]12(CN(C(=O)C3(C)CCCCC3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C1(C)CCCCC1)C(=O)O
• InChI: InChI=1S/C17H28N2O3/c1-16(7-4-3-5-8-16)14(20)19-10-13-6-9-18(2)11-17(13,12-19)15(21)22/h13H,3-12H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: HJYNTEVWPICQOB-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-5-methyl-2-(1-methylcyclohexanecarbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-5-methyl-2-(1-methylcyclohexanecarbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-5-methyl-2-[(1-methylcyclohexyl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.98727214
• LogD (pH = 7.4): -0.98712397
• Log P: -0.9837346
• Molar Refractivity: 84.3319 cm^3
• Polarizability: 33.117073 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.6784158
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.51
• LOG S: -3.59
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4