ethyl 4-[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate

• ChemBase编号: 763161
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H40N4O4/c1-4-36-27(35)30-13-9-23(10-14-30)29-15-11-28(12-16-29)25(33)32(26(34)31(28)19-20(2)3)24-17-21-7-5-6-8-22(21)18-24/h5-8,20,23-24H,4,9-19H2,1-3H3
• InChIKey: IAJNLEVJGDTEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-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): -0.39593756
• LogD (pH = 7.4): 1.163029
• Log P: 2.8389776
• 摩尔折射率: 138.5165 cm^3
• 极化性: 53.781013 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: 3.13
• LOG S: -6.17
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3