1-methyl-1-{2-oxo-2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea

• ChemBase编号: 704480
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(C(=O)N)C)CC2)CCc1ccccc1
• Canonical SMILES: CN(C(=O)N)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O3/c1-23(20(22)28)15-19(27)24-13-10-21(11-14-24)9-7-18(26)25(16-21)12-8-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3,(H2,22,28)
• InChIKey: YJDBWHOLHNIHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-{2-oxo-2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea
• IUPAC传统名: 1-methyl-1-{2-oxo-2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea
• 别名: N-methyl-N-{2-oxo-2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.807469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09958859
• LogD (pH = 7.4): 0.09958876
• Log P: 0.09958876
• 摩尔折射率: 107.1659 cm^3
• 极化性: 41.271812 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.67
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5