methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-3-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 415882
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(nn(c1)CC=C)C)(C(=O)OC)CO
• Canonical SMILES: C=CCn1nc(c(c1)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CO)C(=O)OC)C
• InChI: InChI=1S/C17H22N4O5/c1-5-6-21-7-10(9(2)19-21)13-11-12(15(24)20(3)14(11)23)17(8-22,18-13)16(25)26-4/h5,7,11-13,18,22H,1,6,8H2,2-4H3/t11-,12-,13-,17-/m1/s1
• InChIKey: GDIHTGPWSNPFMV-HPTBWKMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-3-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-3-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1S*,3S*,3aR*,6aS*)-3-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1-(hydroxymethyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2368741
• LogD (pH = 7.4): -1.1066207
• Log P: -1.1046798
• Molar Refractivity: 101.8437 cm^3
• Polarizability: 35.44512 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.08
• LOG S: -2.23
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6