5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 586201
• Molecular Formular: C21H23ClN4O3S
• Molecular Mass: 446.95032
• Monoisotopic Mass: 446.1179393
• SMILES: c12n(cc(n1)CN1C(=O)CCC1CCNCc1c(cc3c(c1)OCO3)Cl)cc(s2)C
• Canonical SMILES: O=C1CCC(N1Cc1cn2c(n1)sc(c2)C)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H23ClN4O3S/c1-13-9-25-10-15(24-21(25)30-13)11-26-16(2-3-20(26)27)4-5-23-8-14-6-18-19(7-17(14)22)29-12-28-18/h6-7,9-10,16,23H,2-5,8,11-12H2,1H3
• InChIKey: AQDLOIIMLQMJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -3.4

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33308756
• LogD (pH = 7.4): 1.2821811
• Log P: 2.6229522
• Molar Refractivity: 126.2 cm^3
• Polarizability: 44.463474 Å^3
• Polar Surface Area: 68.1 Å^2