(3aS,6aS)-2-(2-methoxyethyl)-5-[2-(6-methylpyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 445674
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: [C@]12([C@@H](CN(C1)CCc1nc(ccc1)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)CCc1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-14-4-3-5-16(19-14)6-7-20-10-15-11-21(8-9-24-2)13-18(15,12-20)17(22)23/h3-5,15H,6-13H2,1-2H3,(H,22,23)/t15-,18-/m0/s1
• InChIKey: XNVOLJFUIGZJAR-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methoxyethyl)-5-[2-(6-methylpyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methoxyethyl)-5-[2-(6-methylpyridin-2-yl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2-methoxyethyl)-5-[2-(6-methylpyridin-2-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5027544
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.5733256
• LogD (pH = 7.4): -2.8403585
• Log P: -2.4174907
• Molar Refractivity: 91.9256 cm^3
• Polarizability: 36.023125 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -3.14
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7