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

• ChemBase ID: 634919
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: [C@]12(CN(C(=O)Cc3cc(OC)ccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-19-7-6-14-10-20(12-18(14,11-19)17(22)23)16(21)9-13-4-3-5-15(8-13)24-2/h3-5,8,14H,6-7,9-12H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: ICNGFYAFFFEYQK-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1820624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9782159
• LogD (pH = 7.4): -1.9816861
• Log P: -1.977178
• Molar Refractivity: 89.8138 cm^3
• Polarizability: 34.911827 Å^3
• Polar Surface Area: 70.08 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: 1.54
• LOG S: -2.94
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4