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

• ChemBase ID: 580456
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: [C@]12(CN(C(=O)c3cc(no3)C3CC3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1onc(c1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-18-5-4-11-7-19(9-16(11,8-18)15(21)22)14(20)13-6-12(17-23-13)10-2-3-10/h6,10-11H,2-5,7-9H2,1H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: ARHDKGWDTYOFDF-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1902783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.604678
• LogD (pH = 7.4): -2.6103828
• Log P: -2.6036808
• Molar Refractivity: 82.6094 cm^3
• Polarizability: 31.14051 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.67
• LOG S: -2.27
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3