9-(2-methoxyethyl)-1-methyl-4-(pyrazin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 455877
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(CC2(N(CC1)C)CCN(C(=O)CC2)CCOC)c1nccnc1
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1nccnc1
• InChI: InChI=1S/C17H27N5O2/c1-20-9-10-22(15-13-18-6-7-19-15)14-17(20)4-3-16(23)21(8-5-17)11-12-24-2/h6-7,13H,3-5,8-12,14H2,1-2H3
• InChIKey: JQZHOOVCCLFVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(pyrazin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(pyrazin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(2-pyrazinyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9710703
• LogD (pH = 7.4): -1.2011411
• Log P: -0.44341624
• 摩尔折射率: 93.1907 cm^3
• 极化性: 35.601856 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4