4-(6-chloro-1,3-benzothiazol-2-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 767332
• Molecular Formular: C18H23ClN4OS
• Molecular Mass: 378.91942
• Monoisotopic Mass: 378.12811006
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H23ClN4OS/c1-21-8-7-18(6-5-16(21)24)12-23(10-9-22(18)2)17-20-14-4-3-13(19)11-15(14)25-17/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: JWNKKOUJKKUMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloro-1,3-benzothiazol-2-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(6-chloro-1,3-benzothiazol-2-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(6-chloro-1,3-benzothiazol-2-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22055957
• LogD (pH = 7.4): 1.9947244
• Log P: 2.8729672
• Molar Refractivity: 101.4963 cm^3
• Polarizability: 40.156616 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -4.35
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1