1-ethyl-8-[3-(5-methylfuran-2-yl)butyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 614254
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)CCCc1cccnc1
• InChI: InChI=1S/C26H36N4O3/c1-4-30-25(32)29(15-6-8-22-7-5-14-27-19-22)24(31)26(30)12-17-28(18-13-26)16-11-20(2)23-10-9-21(3)33-23/h5,7,9-10,14,19-20H,4,6,8,11-13,15-18H2,1-3H3
• InChIKey: NLYHYGOYVZEPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[3-(5-methylfuran-2-yl)butyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[3-(5-methylfuran-2-yl)butyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(5-methyl-2-furyl)butyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55225265
• LogD (pH = 7.4): 1.0974158
• Log P: 2.7754998
• 摩尔折射率: 129.0255 cm^3
• 极化性: 49.530067 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -5.18
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8