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

• ChemBase ID: 783466
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)C/C=C/c1occc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C/C=C/c1ccco1)C(=O)O)C1CC1
• InChI: InChI=1S/C18H22N2O4/c21-16(13-5-6-13)20-10-14-9-19(11-18(14,12-20)17(22)23)7-1-3-15-4-2-8-24-15/h1-4,8,13-14H,5-7,9-12H2,(H,22,23)/b3-1+/t14-,18-/m1/s1
• InChIKey: XURMVIAIPDVPGM-LTSLTLJYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5803983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8745828
• LogD (pH = 7.4): -1.9003934
• Log P: -1.8724945
• Molar Refractivity: 88.6502 cm^3
• Polarizability: 33.910393 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.13
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5