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

• ChemBase ID: 337208
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: [C@]12(CN(C[C@@H]1CCN(C2)C)C1CCN(CC1)CCc1ccccc1)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C1CCN(CC1)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H33N3O2/c1-23-11-8-19-15-25(17-22(19,16-23)21(26)27)20-9-13-24(14-10-20)12-7-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,26,27)/t19-,22-/m0/s1
• InChIKey: CTLXGVCGNJHVES-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9506593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.3839393
• LogD (pH = 7.4): -1.9718608
• Log P: -0.849594
• Molar Refractivity: 109.1762 cm^3
• Polarizability: 42.624416 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -6.73
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5