ethyl 4-[1-methyl-2,4-dioxo-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate

• ChemBase编号: 574551
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)C)CCc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C24H34N4O4/c1-3-32-23(31)27-14-10-20(11-15-27)26-17-12-24(13-18-26)21(29)28(22(30)25(24)2)16-9-19-7-5-4-6-8-19/h4-8,20H,3,9-18H2,1-2H3
• InChIKey: NDGXGIZCPHTJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-methyl-2,4-dioxo-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-methyl-2,4-dioxo-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[1-methyl-2,4-dioxo-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7583274
• LogD (pH = 7.4): -0.22073606
• Log P: 1.4950188
• 摩尔折射率: 121.7925 cm^3
• 极化性: 47.155563 Å^3
• 极化表面积: 73.4 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -5.05
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4