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

• ChemBase ID: 665587
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: [C@]12(CN(C(=O)C(Oc3ccccc3)(C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C(Oc1ccccc1)(C)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-18(2,25-15-7-5-4-6-8-15)16(22)21-11-14-9-10-20(3)12-19(14,13-21)17(23)24/h4-8,14H,9-13H2,1-3H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: RNHTUSIPZGEHGZ-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2686644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1366484
• LogD (pH = 7.4): -1.1397432
• Log P: -1.1353506
• Molar Refractivity: 93.798 cm^3
• Polarizability: 36.751007 Å^3
• Polar Surface Area: 70.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.39
• Polar Surface Area: 70.08 Å^2