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

• ChemBase ID: 741533
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: [C@]12(CN(C(=O)CCCc3c[nH]nc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCCc1c[nH]nc1)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-19-6-5-13-9-20(11-16(13,10-19)15(22)23)14(21)4-2-3-12-7-17-18-8-12/h7-8,13H,2-6,9-11H2,1H3,(H,17,18)(H,22,23)/t13-,16-/m0/s1
• InChIKey: DTZUSWCLFLSEAP-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.35979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6278386
• LogD (pH = 7.4): -2.6304004
• Log P: -2.6261723
• Molar Refractivity: 86.24 cm^3
• Polarizability: 32.912743 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.07
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5