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

• ChemBase ID: 821815
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: [C@]12(CN(C(=O)CCc3occc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1ccco1)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-17-7-6-12-9-18(11-16(12,10-17)15(20)21)14(19)5-4-13-3-2-8-22-13/h2-3,8,12H,4-7,9-11H2,1H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: RRTINWSWXWCLGF-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5784264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.472966
• LogD (pH = 7.4): -2.4739075
• Log P: -2.4701803
• Molar Refractivity: 80.4965 cm^3
• Polarizability: 31.13477 Å^3
• Polar Surface Area: 73.99 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: 1.29
• LOG S: -2.54
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4