(3aS,6aS)-5-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 853192
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)CC(=O)N1c2c(CC1)cccc2)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)CC(=O)N1CCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-2-8-22-13-20(19(26)27)12-21(10-15(20)18(22)25)11-17(24)23-9-7-14-5-3-4-6-16(14)23/h2-6,15H,1,7-13H2,(H,26,27)/t15-,20-/m0/s1
• InChIKey: GRTAGWPWFLSJGL-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.388366
• LogD (pH = 7.4): -2.4494517
• Log P: -2.389213
• Molar Refractivity: 99.281 cm^3
• Polarizability: 38.15595 Å^3
• Polar Surface Area: 81.16 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: 2.58
• LOG S: -4.1
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5