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

• ChemBase ID: 706932
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)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)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C18H24N2O5S/c1-25-16-7-5-14(6-8-16)4-3-9-19-10-15-11-20(26(2,23)24)13-18(15,12-19)17(21)22/h3-8,15H,9-13H2,1-2H3,(H,21,22)/b4-3+/t15-,18-/m1/s1
• InChIKey: ZTFDKHBQDCWJGZ-UIXCXIJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methanesulfonyl-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-methanesulfonyl-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-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-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9681344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3827794
• LogD (pH = 7.4): -2.4204278
• Log P: -2.3831885
• Molar Refractivity: 98.9243 cm^3
• Polarizability: 38.872482 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -5.62
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5