2-{2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 723068
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)NCCC2)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O2S/c20-15(18-8-11-4-3-7-17-13(11)9-18)10-19-16(21)12-5-1-2-6-14(12)22-19/h1-2,5-6,11,13,17H,3-4,7-10H2/t11-,13+/m0/s1
• InChIKey: SRZDKXMZOCQHHM-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.009586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.451045
• LogD (pH = 7.4): -1.4274852
• Log P: 0.73415893
• Molar Refractivity: 84.6822 cm^3
• Polarizability: 33.33486 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.79
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 2