4-{3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-sulfonyl]benzoyl}morpholine

• ChemBase ID: 641685
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCCN2)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CCCN2)N1CCOCC1
• InChI: InChI=1S/C18H25N3O4S/c22-18(20-7-9-25-10-8-20)14-3-1-5-16(11-14)26(23,24)21-12-15-4-2-6-19-17(15)13-21/h1,3,5,11,15,17,19H,2,4,6-10,12-13H2/t15-,17+/m0/s1
• InChIKey: JQLABMSDTKRWSY-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-sulfonyl]benzoyl}morpholine
• IUPAC Traditional name: 4-{3-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-sulfonyl]benzoyl}morpholine
• Synonyms: (4aS*,7aS*)-6-{[3-(morpholin-4-ylcarbonyl)phenyl]sulfonyl}octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9218047
• LogD (pH = 7.4): -1.4904778
• Log P: 0.14027849
• Molar Refractivity: 98.5324 cm^3
• Polarizability: 38.77278 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -3.23
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2