(3aS,6aS)-2-(cyclopropylmethyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 369403
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C/C=C/c1occc1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)C/C=C/c1ccco1)C(=O)O
• InChI: InChI=1S/C18H22N2O4/c21-16-15-10-19(7-1-3-14-4-2-8-24-14)11-18(15,17(22)23)12-20(16)9-13-5-6-13/h1-4,8,13,15H,5-7,9-12H2,(H,22,23)/b3-1+/t15-,18-/m0/s1
• InChIKey: FTWKSZMFZLXCPF-FINUBTMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-[(2E)-3-(2-furyl)prop-2-en-1-yl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5714705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.764728
• LogD (pH = 7.4): -1.7798265
• Log P: -1.762384
• Molar Refractivity: 88.595 cm^3
• Polarizability: 33.910393 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -3.69
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6