(2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)urea

• ChemBase编号: 395036
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CNC(=O)N)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CNC(=O)N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-2-23-14-20(12-16(18(23)26)15-6-4-3-5-7-15)8-10-24(11-9-20)17(25)13-22-19(21)27/h3-7,16H,2,8-14H2,1H3,(H3,21,22,27)
• InChIKey: OVKFMUWJMUBYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethylurea
• 别名: N-[2-(2-ethyl-3-oxo-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: 14.793221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.103623554
• LogD (pH = 7.4): -0.103623435
• Log P: -0.10362342
• 摩尔折射率: 102.3197 cm^3
• 极化性: 39.433453 Å^3
• 极化表面积: 95.74 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: 0.78
• LOG S: -2.58
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4