(2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)urea

• ChemBase编号: 445033
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CNC(=O)N)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CNC(=O)N)c1ccccc1
• InChI: InChI=1S/C20H30N4O2/c1-2-23-14-17(16-6-4-3-5-7-16)12-20(15-23)8-10-24(11-9-20)18(25)13-22-19(21)26/h3-7,17H,2,8-15H2,1H3,(H3,21,22,26)
• InChIKey: DHWLGZYFYWJYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethylurea
• 别名: N-[2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.97454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7382438
• LogD (pH = 7.4): -1.533775
• Log P: 0.6702633
• 摩尔折射率: 102.5913 cm^3
• 极化性: 39.654533 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.34
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4