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

• ChemBase ID: 759292
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: [C@]12(CN(C(=O)C(Oc3cc4c(cc3)CCC4)(C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C)C(=O)O
• InChI: InChI=1S/C22H30N2O4/c1-21(2,28-18-8-7-15-5-4-6-16(15)11-18)19(25)24-12-17-9-10-23(3)13-22(17,14-24)20(26)27/h7-8,11,17H,4-6,9-10,12-14H2,1-3H3,(H,26,27)/t17-,22-/m0/s1
• InChIKey: NPYIQXQFJIIQNA-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2928503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12902547
• LogD (pH = 7.4): -0.13200136
• Log P: -0.12764543
• Molar Refractivity: 106.6792 cm^3
• Polarizability: 41.386517 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.65
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4