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

• ChemBase ID: 420892
• Molecular Formular: C14H19ClN2O2S
• Molecular Mass: 314.83086
• Monoisotopic Mass: 314.08557654
• SMILES: [C@@]12([C@H](CN(C1)Cc1sc(cc1)Cl)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1ccc(s1)Cl)C(=O)O
• InChI: InChI=1S/C14H19ClN2O2S/c1-16-5-4-10-6-17(7-11-2-3-12(15)20-11)9-14(10,8-16)13(18)19/h2-3,10H,4-9H2,1H3,(H,18,19)/t10-,14-/m0/s1
• InChIKey: AZSKAXNXYHQEHG-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.99191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3946638
• LogD (pH = 7.4): -0.7882955
• Log P: -0.5256577
• Molar Refractivity: 79.8247 cm^3
• Polarizability: 31.478127 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -5.68