3-(2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 459950
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H26N4O3/c1-22-13-16(15-5-3-2-4-6-15)11-20(22)7-9-23(10-8-20)18(26)14-24-17(25)12-21-19(24)27/h2-6,16H,7-14H2,1H3,(H,21,27)
• InChIKey: NWSHYEWCNPWEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.985139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6847749
• LogD (pH = 7.4): -2.5855632
• Log P: -0.25300246
• 摩尔折射率: 101.0913 cm^3
• 极化性: 39.020103 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3