4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 486038
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C22H33N5O/c1-5-27-11-10-22(9-8-20(27)28)15-26(13-12-25(22)4)14-19-23-18-7-6-16(2)17(3)21(18)24-19/h6-7H,5,8-15H2,1-4H3,(H,23,24)
• InChIKey: ZVSWHFIDOMQDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 12.074448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2841555
• LogD (pH = 7.4): 0.77689856
• Log P: 2.020875
• 摩尔折射率: 113.3301 cm^3
• 极化性: 44.93251 Å^3
• 极化表面积: 55.47 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: 2.9
• LOG S: -4.47
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3