methyl (1R,3S,3aR,6aS)-3-(3-acetyl-2,4,6-trimethylphenyl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 822275
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H26N2O5/c1-9-8-10(2)14(11(3)13(9)12(4)24)17-15-16(19(26)23(6)18(15)25)21(5,22-17)20(27)28-7/h8,15-17,22H,1-7H3/t15-,16-,17-,21-/m1/s1
• InChIKey: SBHOCPIPYIHJCU-BZLDKRAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-(3-acetyl-2,4,6-trimethylphenyl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-(3-acetyl-2,4,6-trimethylphenyl)-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-(3-acetyl-2,4,6-trimethylphenyl)-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.167752
• LogD (pH = 7.4): 1.7344943
• Log P: 1.7496618
• Molar Refractivity: 103.1688 cm^3
• Polarizability: 39.925987 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -3.59
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4