ethyl 4-{3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate

• ChemBase编号: 494968
• 分子式: C21H37N5O4
• 平均质量: 423.54958
• 单一同位素质量: 423.28455469
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CC)CCN(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)N(CC)C(=O)N(C2=O)CCN(C)C
• InChI: InChI=1S/C21H37N5O4/c1-5-26-19(28)25(16-15-22(3)4)18(27)21(26)9-13-23(14-10-21)17-7-11-24(12-8-17)20(29)30-6-2/h17H,5-16H2,1-4H3
• InChIKey: OYXNXDMODARDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-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): -6.271383
• LogD (pH = 7.4): -2.9651992
• Log P: -0.14266303
• 摩尔折射率: 115.1926 cm^3
• 极化性: 44.637188 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.17
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3