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

• ChemBase ID: 579702
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: [C@]12(CN(C3Cc4c(C3)cccc4)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C1Cc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C18H24N2O2/c1-19-7-6-15-10-20(12-18(15,11-19)17(21)22)16-8-13-4-2-3-5-14(13)9-16/h2-5,15-16H,6-12H2,1H3,(H,21,22)/t15-,18-/m0/s1
• InChIKey: WKTJNMJOHJKIDT-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0019238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.274
• LogD (pH = 7.4): -1.5054196
• Log P: -0.7772222
• Molar Refractivity: 86.7049 cm^3
• Polarizability: 33.64661 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -5.97
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2