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

• ChemBase ID: 460347
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: [C@]12(CN(C(=O)CCc3cscc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1cscc1)C(=O)O
• InChI: InChI=1S/C16H22N2O3S/c1-17-6-4-13-8-18(11-16(13,10-17)15(20)21)14(19)3-2-12-5-7-22-9-12/h5,7,9,13H,2-4,6,8,10-11H2,1H3,(H,20,21)/t13-,16-/m0/s1
• InChIKey: MLRVSFHUSXOFCD-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.889881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5991565
• LogD (pH = 7.4): -1.5957116
• Log P: -1.5927292
• Molar Refractivity: 85.0574 cm^3
• Polarizability: 32.91176 Å^3
• Polar Surface Area: 60.85 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: 1.81
• LOG S: -3.1
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4