1-(2,1,3-benzothiadiazol-5-ylmethyl)-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 399744
• Molecular Formular: C20H24N6S
• Molecular Mass: 380.50976
• Monoisotopic Mass: 380.1783158
• SMILES: c12c(nsn1)ccc(c2)CN1C2(CCN(c3nnc(cc3)C)CC2)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CCCN2Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H24N6S/c1-15-3-6-19(22-21-15)25-11-8-20(9-12-25)7-2-10-26(20)14-16-4-5-17-18(13-16)24-27-23-17/h3-6,13H,2,7-12,14H2,1H3
• InChIKey: JCVWUCZWDMMBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-8-(6-methyl-3-pyridazinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.18836968
• LogD (pH = 7.4): 1.5506786
• Log P: 2.8341494
• Molar Refractivity: 111.0747 cm^3
• Polarizability: 42.144722 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -3.04
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3