(3aR,6aR)-2-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 841146
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccncc1)CN(C2)C/C=C/c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C23H27N3O3/c1-29-21-6-4-18(5-7-21)3-2-12-25-14-20-15-26(13-19-8-10-24-11-9-19)17-23(20,16-25)22(27)28/h2-11,20H,12-17H2,1H3,(H,27,28)/b3-2+/t20-,23-/m1/s1
• InChIKey: YIONSYDPFWWXFT-FHPHHSFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-(pyridin-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-(pyridin-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.423913
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4304583
• LogD (pH = 7.4): -0.8683422
• Log P: -0.6577671
• Molar Refractivity: 113.5078 cm^3
• Polarizability: 43.732136 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: 2.32
• LOG S: -4.82
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7