8-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 411849
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c([nH]1)cccc3)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H23N5O2/c1-3-23-17(25)21(2)16(24)18(23)8-10-22(11-9-18)12-15-19-13-6-4-5-7-14(13)20-15/h4-7H,3,8-12H2,1-2H3,(H,19,20)
• InChIKey: WXCXIYLCCOOQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-benzimidazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.480454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0473144
• LogD (pH = 7.4): 0.46307603
• Log P: 0.6927906
• 摩尔折射率: 93.9291 cm^3
• 极化性: 37.383835 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.87
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2