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

• ChemBase编号: 423438
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CCC2(N(Cc3c(nc[nH]3)C)CCC2)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC21CCN(CC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H25N5S/c1-15-17(22-14-21-15)13-25-10-4-7-20(25)8-11-24(12-9-20)19-23-16-5-2-3-6-18(16)26-19/h2-3,5-6,14H,4,7-13H2,1H3,(H,21,22)
• InChIKey: YBCPIRPOTSJGNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0806722
• LogD (pH = 7.4): 1.7948827
• Log P: 2.9195123
• 摩尔折射率: 105.9487 cm^3
• 极化性: 41.568928 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.52
• LOG S: -3.02
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3