2-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 592376
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CCc1nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1nc(C)cc(n1)C)CCNCC2
• InChI: InChI=1S/C17H26N4O/c1-13-11-14(2)20-15(19-13)4-10-21-12-17(5-3-16(21)22)6-8-18-9-7-17/h11,18H,3-10,12H2,1-2H3
• InChIKey: RPGCVBRMPQSSHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7432601
• LogD (pH = 7.4): -1.9573114
• Log P: 0.59734076
• 摩尔折射率: 86.5255 cm^3
• 极化性: 33.59924 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.34
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3