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

• ChemBase ID: 347823
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@]12(CN(C(=O)c3cc(c(cc3)OC)CC=C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-4-5-14-10-15(6-7-17(14)26-3)18(23)22-11-16-8-9-21(2)12-20(16,13-22)19(24)25/h4,6-7,10,16H,1,5,8-9,11-13H2,2-3H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: GXPMYGZHHXDLQS-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-(3-allyl-4-methoxybenzoyl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9928565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8594838
• LogD (pH = 7.4): -0.8636662
• Log P: -0.8588653
• Molar Refractivity: 100.0497 cm^3
• Polarizability: 38.124874 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.66
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5