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

• ChemBase编号: 367274
• 分子式: C25H37N5O5
• 平均质量: 487.59178
• 单一同位素质量: 487.27946931
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCN(CC1)C(=O)OCC)Cc1ccccn1
• InChI: InChI=1S/C25H37N5O5/c1-3-35-24(33)28-14-8-21(9-15-28)27-16-10-25(11-17-27)22(31)29(19-20-7-4-5-12-26-20)23(32)30(25)13-6-18-34-2/h4-5,7,12,21H,3,6,8-11,13-19H2,1-2H3
• InChIKey: NMSOOMHTJIYOCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1688583
• LogD (pH = 7.4): -1.593027
• Log P: 0.083141305
• 摩尔折射率: 130.2673 cm^3
• 极化性: 50.66697 Å^3
• 极化表面积: 95.52 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: 7
• 质子供体: 0
• Log P: 0.43
• LOG S: -3.98
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6