(2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)urea

• ChemBase编号: 862869
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)CNC(=O)N)CC2)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-21-16(24)14(13-5-3-2-4-6-13)11-18(21)7-9-22(10-8-18)15(23)12-20-17(19)25/h2-6,14H,7-12H2,1H3,(H3,19,20,25)
• InChIKey: YAQCUNUUJLBJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethylurea
• 别名: N-[2-(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.806761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.94050264
• LogD (pH = 7.4): -0.9405026
• Log P: -0.9405026
• 摩尔折射率: 92.9162 cm^3
• 极化性: 35.76249 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3