1-{2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 561723
• 分子式: C16H28N4O4
• 平均质量: 340.41792
• 单一同位素质量: 340.2110554
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)CNC(=O)N(C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C16H28N4O4/c1-18(2)15(23)17-11-13(21)20-8-6-16(12-20)5-4-7-19(14(16)22)9-10-24-3/h4-12H2,1-3H3,(H,17,23)
• InChIKey: DNSNDVRFTKUMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.89134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6694796
• LogD (pH = 7.4): -1.6694794
• Log P: -1.6694793
• 摩尔折射率: 89.1893 cm^3
• 极化性: 34.290447 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.47
• LOG S: -2.59
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5