8-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 570713
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc3c(c1)cccc3)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(o1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C26H30N4O3/c1-2-30-25(32)29(14-6-8-20-7-5-13-27-18-20)24(31)26(30)11-15-28(16-12-26)19-22-17-21-9-3-4-10-23(21)33-22/h3-5,7,9-10,13,17-18H,2,6,8,11-12,14-16,19H2,1H3
• InChIKey: SSZPSRUADMDXJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5036976
• LogD (pH = 7.4): 1.2751327
• Log P: 2.6525211
• 摩尔折射率: 126.2219 cm^3
• 极化性: 49.82359 Å^3

Provided by Chembridge

• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.65