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

• ChemBase编号: 396569
• 分子式: C24H35N5O5
• 平均质量: 473.5652
• 单一同位素质量: 473.26381925
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCN(CC1)C(=O)OCC)Cc1cccnc1
• InChI: InChI=1S/C24H35N5O5/c1-3-34-23(32)27-11-6-20(7-12-27)26-13-8-24(9-14-26)21(30)28(18-19-5-4-10-25-17-19)22(31)29(24)15-16-33-2/h4-5,10,17,20H,3,6-9,11-16,18H2,1-2H3
• InChIKey: SFISIAIMWSUOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-methoxyethyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[1-(2-methoxyethyl)-2,4-dioxo-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]-1-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.28
• LOG S: -3.32
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7

JChem

• LogD (pH = 5.5): -3.3649373
• LogD (pH = 7.4): -1.7352393
• Log P: -0.05829032
• 摩尔折射率: 125.9241 cm^3
• 极化性: 48.83279 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0