(3ar,6ar)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 675703
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: [C@]12(C(=O)N(Cc3cc4c(nsn4)cc3)C)[C@@H](CNC2)CNC1
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CNC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H19N5OS/c1-20(7-10-2-3-12-13(4-10)19-22-18-12)14(21)15-8-16-5-11(15)6-17-9-15/h2-4,11,16-17H,5-9H2,1H3/t11-,15-
• InChIKey: ZDGOFNYDVBRLQS-FUKZOUPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.8747272
• LogD (pH = 7.4): -4.0368614
• Log P: 0.1894524
• Molar Refractivity: 85.7789 cm^3
• Polarizability: 34.16688 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.16
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3