2-(2-methoxyethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 561550
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCC1=O)CCN(CC2)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C19H30N4O2/c1-14-15(2)20-16(3)21-18(14)22-9-7-19(8-10-22)6-5-17(24)23(13-19)11-12-25-4/h5-13H2,1-4H3
• InChIKey: XMJMFABXIMAXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-(2,5,6-trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6516137
• LogD (pH = 7.4): 1.839132
• Log P: 1.9329451
• 摩尔折射率: 99.9271 cm^3
• 极化性: 37.519917 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4