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

• ChemBase ID: 735926
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C15H18N2O3S/c1-20-10-11-5-4-8-16(11)14(18)9-17-15(19)12-6-2-3-7-13(12)21-17/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m0/s1
• InChIKey: KHLVMAADLKWPMW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972339
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1185901
• LogD (pH = 7.4): 1.1185901
• Log P: 1.1185901
• Molar Refractivity: 80.3601 cm^3
• Polarizability: 31.406216 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.22
• LOG S: -2.48
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4