2-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 573905
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cn1sc2c(c1=O)cccc2)N1CCOCC1
• InChI: InChI=1S/C18H21N3O4S/c22-16(12-21-17(23)13-4-1-2-6-15(13)26-21)20-7-3-5-14(20)18(24)19-8-10-25-11-9-19/h1-2,4,6,14H,3,5,7-12H2/t14-/m0/s1
• InChIKey: GJPJPNCWEQJWDD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.904823
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21764727
• LogD (pH = 7.4): 0.21764727
• Log P: 0.21764727
• Molar Refractivity: 96.1664 cm^3
• Polarizability: 37.455124 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -2.64
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3