(3aR,6aR)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 599246
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1c(onc1C)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-4-7-20-8-14-9-21(11-18(14,10-20)17(23)24)16(22)6-5-15-12(2)19-25-13(15)3/h4,14H,1,5-11H2,2-3H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: FBAFTGYAENYSSQ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3702722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3519106
• LogD (pH = 7.4): -2.3574536
• Log P: -2.3503072
• Molar Refractivity: 93.5977 cm^3
• Polarizability: 35.383255 Å^3
• Polar Surface Area: 86.88 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: 1.36
• LOG S: -2.9
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6