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

• ChemBase ID: 443935
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)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)c1ncccn1)C(=O)O
• InChI: InChI=1S/C21H24N4O3/c1-28-18-7-5-16(6-8-18)4-2-11-24-12-17-13-25(20-22-9-3-10-23-20)15-21(17,14-24)19(26)27/h2-10,17H,11-15H2,1H3,(H,26,27)/b4-2+/t17-,21-/m1/s1
• InChIKey: DIVKRDGQRVIIRX-VHRLRWAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5068097
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.46353903
• LogD (pH = 7.4): -0.47190592
• Log P: -0.46121985
• Molar Refractivity: 108.1609 cm^3
• Polarizability: 40.62345 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.08
• LOG S: -6.67
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6