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

• ChemBase ID: 741759
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: [C@@]12([C@H](CN(C1)Cc1c3ccn(c3ccc1)CC)CCN(C2)C)C(=O)O
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-3-23-10-8-17-15(5-4-6-18(17)23)11-22-12-16-7-9-21(2)13-20(16,14-22)19(24)25/h4-6,8,10,16H,3,7,9,11-14H2,1-2H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: PEVUGWMMJHCHKT-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.905445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9981768
• LogD (pH = 7.4): -1.2284058
• Log P: -0.52949005
• Molar Refractivity: 99.7019 cm^3
• Polarizability: 39.664993 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -6.33
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4