3,3-dimethyl-1-{2-oxo-2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl}urea

• ChemBase编号: 559759
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CNC(=O)N(C)C)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H32N4O3/c1-24(2)21(29)23-16-20(28)25-13-10-22(11-14-25)15-19(27)26(17-22)12-6-9-18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3,(H,23,29)
• InChIKey: GKDNSYOHJJBRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-oxo-2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-oxo-2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl}urea
• 别名: N,N-dimethyl-N'-{2-oxo-2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]dec-8-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.8965225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32326442
• LogD (pH = 7.4): 0.3232648
• Log P: 0.32326484
• 摩尔折射率: 112.0626 cm^3
• 极化性: 43.10956 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.87
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6