9-(2-methoxyethyl)-1-methyl-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 433756
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12c(N3CC4(N(CC3)C)CCN(C(=O)CC4)CCOC)ncnc1[nH]cn2
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H27N7O2/c1-23-7-8-25(17-15-16(20-12-19-15)21-13-22-17)11-18(23)4-3-14(26)24(6-5-18)9-10-27-2/h12-13H,3-11H2,1-2H3,(H,19,20,21,22)
• InChIKey: SXAOKVMFRRHSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.850476
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9995432
• LogD (pH = 7.4): -1.2195581
• Log P: -0.4085832
• 摩尔折射率: 103.0319 cm^3
• 极化性: 39.275047 Å^3
• 极化表面积: 90.48 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4