3-{[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]sulfamoyl}-N-cyclopropylbenzamide

• ChemBase ID: 414764
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N[C@H]1C[C@@H]2N(C1)CCN(C2)C)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H26N4O3S/c1-21-7-8-22-11-15(10-16(22)12-21)20-26(24,25)17-4-2-3-13(9-17)18(23)19-14-5-6-14/h2-4,9,14-16,20H,5-8,10-12H2,1H3,(H,19,23)/t15-,16-/m0/s1
• InChIKey: HMNKAUTVRNABGA-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]sulfamoyl}-N-cyclopropylbenzamide
• IUPAC Traditional name: 3-{[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]sulfamoyl}-N-cyclopropylbenzamide
• Synonyms: N-cyclopropyl-3-({[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1344094
• LogD (pH = 7.4): -0.3889332
• Log P: 0.21656658
• Molar Refractivity: 100.6049 cm^3
• Polarizability: 39.58173 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.28
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4