3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 709332
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cn1c2CCCCc2cc(c1=O)C(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N3O2S/c1-24-17-9-4-2-7-14(17)13-15(21(24)26)22(27)25-12-6-10-18(25)20-23-16-8-3-5-11-19(16)28-20/h3,5,8,11,13,18H,2,4,6-7,9-10,12H2,1H3
• InChIKey: VZHFCRXNOYFQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• Synonyms: 3-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1-methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9725652
• LogD (pH = 7.4): 2.9726083
• Log P: 2.972609
• Molar Refractivity: 110.3524 cm^3
• Polarizability: 42.992657 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.51
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2