(3aR,6aR)-2-(2-methoxyacetyl)-N-methyl-N-(3-methylbutyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 391963
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: [C@]12(C(=O)N(CCC(C)C)C)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(CCC(C)C)C
• InChI: InChI=1S/C16H29N3O3/c1-12(2)5-6-18(3)15(21)16-10-17-7-13(16)8-19(11-16)14(20)9-22-4/h12-13,17H,5-11H2,1-4H3/t13-,16-/m1/s1
• InChIKey: CCRCPLSUYIOOBV-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-methoxyacetyl)-N-methyl-N-(3-methylbutyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-(2-methoxyacetyl)-N-methyl-N-(3-methylbutyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(methoxyacetyl)-N-methyl-N-(3-methylbutyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.823528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.865294
• LogD (pH = 7.4): -3.4599037
• Log P: -0.6319109
• Molar Refractivity: 85.1254 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.09
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6