2-(4-ethyl-5-methylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 779763
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc(c(cn2)C)CC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C18H28N4O2/c1-4-15-14(2)12-19-17(20-15)22-9-7-18(13-22)6-5-8-21(16(18)23)10-11-24-3/h12H,4-11,13H2,1-3H3
• InChIKey: VTCHQOPXDWZQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-methylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-ethyl-5-methylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-ethyl-5-methyl-2-pyrimidinyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0782208
• LogD (pH = 7.4): 2.086717
• Log P: 2.0868263
• 摩尔折射率: 95.0129 cm^3
• 极化性: 35.76075 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5