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

• ChemBase编号: 548206
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O3/c1-2-30-25(32)29(13-4-6-20-5-3-12-27-18-20)24(31)26(30)10-14-28(15-11-26)19-21-7-8-23-22(17-21)9-16-33-23/h3,5,7-8,12,17-18H,2,4,6,9-11,13-16,19H2,1H3
• InChIKey: XSTCASADWYAXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1-benzofuran-5-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5350902
• LogD (pH = 7.4): 1.3022211
• Log P: 2.4556139
• 摩尔折射率: 127.2761 cm^3
• 极化性: 48.999027 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6