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

• ChemBase编号: 484688
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CCOC)ccnc1SC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1ccnc(n1)SC
• InChI: InChI=1S/C18H29N5O2S/c1-21-10-11-23(15-5-8-19-17(20-15)26-3)14-18(21)6-4-16(24)22(9-7-18)12-13-25-2/h5,8H,4,6-7,9-14H2,1-3H3
• InChIKey: MWOQOSLTNRKMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[2-(methylthio)pyrimidin-4-yl]-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): -1.323862
• LogD (pH = 7.4): 0.5948876
• Log P: 1.3754214
• 摩尔折射率: 106.8737 cm^3
• 极化性: 40.5178 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.37
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5