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

• ChemBase编号: 633717
• 分子式: C15H26N4O4
• 平均质量: 326.39134
• 单一同位素质量: 326.19540533
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CNC(=O)N(C)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C15H26N4O4/c1-17(2)14(23)16-10-12(21)19-7-5-15(11-19)4-3-6-18(8-9-20)13(15)22/h20H,3-11H2,1-2H3,(H,16,23)
• InChIKey: OFUBAZAPRPSVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[7-(2-hydroxyethyl)-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: 14.809438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.312606
• LogD (pH = 7.4): -2.3126059
• Log P: -2.3126059
• 摩尔折射率: 84.4381 cm^3
• 极化性: 32.39465 Å^3
• 极化表面积: 93.19 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: 2
• Log P: -1.11
• LOG S: -1.94
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4