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

• ChemBase编号: 856044
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CC)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)C(=O)N(C(=O)N2CC)C
• InChI: InChI=1S/C18H30N4O4/c1-4-22-16(24)19(3)15(23)18(22)8-12-20(13-9-18)14-6-10-21(11-7-14)17(25)26-5-2/h14H,4-13H2,1-3H3
• InChIKey: ZHRDWXMOPNUSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-ethyl-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-ethyl-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• 别名: ethyl 4-(1-ethyl-3-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3962228
• LogD (pH = 7.4): -1.8372566
• Log P: -0.16130754
• 摩尔折射率: 97.1735 cm^3
• 极化性: 37.609367 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.01
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1