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

• ChemBase ID: 478513
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: [C@]12(C(=O)N(CCc3ccccc3)C)CN(S(=O)(=O)C)C[C@H]1CNC2
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C17H25N3O3S/c1-19(9-8-14-6-4-3-5-7-14)16(21)17-12-18-10-15(17)11-20(13-17)24(2,22)23/h3-7,15,18H,8-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: XVXIRUHXLNZKCO-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7938616
• LogD (pH = 7.4): -3.386791
• Log P: -0.56053436
• Molar Refractivity: 93.2184 cm^3
• Polarizability: 37.18846 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.46
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4