(3aS,6aS)-N-(2,3-dichlorophenyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide

• ChemBase ID: 646613
• Molecular Formular: C14H17Cl2N3O
• Molecular Mass: 314.21028
• Monoisotopic Mass: 313.07486754
• SMILES: N1(C(=O)Nc2c(c(Cl)ccc2)Cl)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H17Cl2N3O/c1-18-6-5-9-7-19(8-12(9)18)14(20)17-11-4-2-3-10(15)13(11)16/h2-4,9,12H,5-8H2,1H3,(H,17,20)/t9-,12+/m0/s1
• InChIKey: VEVQZFSHHOHMPV-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-N-(2,3-dichlorophenyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• IUPAC Traditional name: (3aS,6aS)-N-(2,3-dichlorophenyl)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• Synonyms: (3aS,6aS)-N-(2,3-dichlorophenyl)-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.931813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41961282
• LogD (pH = 7.4): 1.3198273
• Log P: 2.505489
• Molar Refractivity: 82.2712 cm^3
• Polarizability: 31.284704 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.32
• LOG S: -3.47
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1