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

• ChemBase ID: 697536
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@@H](c1nc3c(n1CC=C)cccc3)N[C@]2(C(=O)OC)C
• Canonical SMILES: C=CCn1c(nc2c1cccc2)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C20H22N4O4/c1-5-10-24-12-9-7-6-8-11(12)21-16(24)15-13-14(18(26)23(3)17(13)25)20(2,22-15)19(27)28-4/h5-9,13-15,22H,1,10H2,2-4H3/t13-,14-,15+,20-/m1/s1
• InChIKey: NLNZSMNCJSKTJR-GXNBUGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99795103
• LogD (pH = 7.4): 1.1165494
• Log P: 1.1182898
• Molar Refractivity: 100.0144 cm^3
• Polarizability: 40.46355 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -3.03
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5