3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-sulfonyl]-N-(3-methylbutyl)benzamide

• ChemBase ID: 769531
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCCN2)c1cc(C(=O)NCCC(C)C)ccc1
• Canonical SMILES: CC(CCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CCCN2)C
• InChI: InChI=1S/C19H29N3O3S/c1-14(2)8-10-21-19(23)15-5-3-7-17(11-15)26(24,25)22-12-16-6-4-9-20-18(16)13-22/h3,5,7,11,14,16,18,20H,4,6,8-10,12-13H2,1-2H3,(H,21,23)/t16-,18+/m0/s1
• InChIKey: XXGMIAQWEJRNBJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-sulfonyl]-N-(3-methylbutyl)benzamide
• IUPAC Traditional name: 3-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-sulfonyl]-N-(3-methylbutyl)benzamide
• Synonyms: N-(3-methylbutyl)-3-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylsulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3160622
• LogD (pH = 7.4): 0.11526501
• Log P: 1.746021
• Molar Refractivity: 102.9834 cm^3
• Polarizability: 40.6105 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -4.4
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5