2-(6-chloro-1,3-benzothiazol-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 763669
• Molecular Formular: C18H22ClN3O2S
• Molecular Mass: 379.90418
• Monoisotopic Mass: 379.11212564
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C18H22ClN3O2S/c1-24-10-9-21-7-2-5-18(16(21)23)6-8-22(12-18)17-20-14-4-3-13(19)11-15(14)25-17/h3-4,11H,2,5-10,12H2,1H3
• InChIKey: WNOYODQICTWNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-1,3-benzothiazol-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(6-chloro-1,3-benzothiazol-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(6-chloro-1,3-benzothiazol-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4143472
• LogD (pH = 7.4): 3.414739
• Log P: 3.414744
• Molar Refractivity: 99.4918 cm^3
• Polarizability: 39.338093 Å^3
• Polar Surface Area: 45.67 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: 2.63
• LOG S: -4.22
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4