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

• ChemBase编号: 754229
• 分子式: C25H37N5O4
• 平均质量: 471.59238
• 单一同位素质量: 471.28455469
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)N(CC)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C25H37N5O4/c1-3-30-23(32)29(14-6-8-20-7-5-13-26-19-20)22(31)25(30)11-17-27(18-12-25)21-9-15-28(16-10-21)24(33)34-4-2/h5,7,13,19,21H,3-4,6,8-12,14-18H2,1-2H3
• InChIKey: NKXBMTVVRXCNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-ethyl-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-ethyl-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-ethyl-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): -2.2486475
• LogD (pH = 7.4): -0.59855705
• Log P: 1.078723
• 摩尔折射率: 128.9852 cm^3
• 极化性: 49.949642 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.86
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5