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

• ChemBase编号: 826313
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H27N5O3/c1-22-16-7-5-4-6-15(16)21-17(22)14-24-10-8-20(9-11-24)18(26)23(2)19(27)25(20)12-13-28-3/h4-7H,8-14H2,1-3H3
• InChIKey: JSKVVRWHWPFZQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4304591
• LogD (pH = 7.4): 0.18449304
• Log P: 0.5126833
• 摩尔折射率: 105.1207 cm^3
• 极化性: 41.6833 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.72
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4