8-(1,3-benzothiazol-2-yl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 374993
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: c1(nc2c(s1)cccc2)N1CCC2(N(Cc3c(n(nc3)C)C)CCC2)CC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCCC21CCN(CC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H27N5S/c1-16-17(14-22-24(16)2)15-26-11-5-8-21(26)9-12-25(13-10-21)20-23-18-6-3-4-7-19(18)27-20/h3-4,6-7,14H,5,8-13,15H2,1-2H3
• InChIKey: FUWWXFYAMWRBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-yl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(1,3-benzothiazol-2-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane
• 别名: 8-(1,3-benzothiazol-2-yl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5045207
• LogD (pH = 7.4): 2.167329
• Log P: 3.6140325
• 摩尔折射率: 122.578 cm^3
• 极化性: 43.32094 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.41
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3