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

• ChemBase编号: 566560
• 分子式: C26H38N4O5
• 平均质量: 486.60372
• 单一同位素质量: 486.28422034
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCN(CC1)C(=O)OCC)CCc1ccccc1
• InChI: InChI=1S/C26H38N4O5/c1-3-35-25(33)28-14-10-22(11-15-28)27-17-12-26(13-18-27)23(31)29(24(32)30(26)19-20-34-2)16-9-21-7-5-4-6-8-21/h4-8,22H,3,9-20H2,1-2H3
• InChIKey: CWTDUJCWMFYPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-methoxyethyl)-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-(2-methoxyethyl)-2,4-dioxo-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[1-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7868714
• LogD (pH = 7.4): -0.22790445
• Log P: 1.4480433
• 摩尔折射率: 132.836 cm^3
• 极化性: 51.542038 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -4.84
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 6