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

• ChemBase编号: 436545
• 分子式: C27H41N5O4
• 平均质量: 499.64554
• 单一同位素质量: 499.31585482
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C27H41N5O4/c1-4-36-26(35)30-15-9-23(10-16-30)29-17-11-27(12-18-29)24(33)31(25(34)32(27)20-21(2)3)14-6-8-22-7-5-13-28-19-22/h5,7,13,19,21,23H,4,6,8-12,14-18,20H2,1-3H3
• InChIKey: YGOQUHHPTUQXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-methylpropyl)-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-methylpropyl)-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• 别名: ethyl 4-{1-isobutyl-2,4-dioxo-3-[3-(3-pyridinyl)propyl]-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): -1.3611522
• LogD (pH = 7.4): 0.28893843
• Log P: 1.9662182
• 摩尔折射率: 137.9808 cm^3
• 极化性: 53.62307 Å^3
• 极化表面积: 86.29 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: 2.22
• LOG S: -5.29
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6