1-ethyl-8-{[2-(furan-2-yl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 372695
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c3occc3)cccc1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1c1ccco1)CCCc1cccnc1
• InChI: InChI=1S/C28H32N4O3/c1-2-32-27(34)31(16-6-9-22-8-5-15-29-20-22)26(33)28(32)13-17-30(18-14-28)21-23-10-3-4-11-24(23)25-12-7-19-35-25/h3-5,7-8,10-12,15,19-20H,2,6,9,13-14,16-18,21H2,1H3
• InChIKey: RFGKZCORLPCXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[2-(furan-2-yl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[2-(furan-2-yl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[2-(2-furyl)benzyl]-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): 0.040162995
• LogD (pH = 7.4): 1.767976
• Log P: 3.2808685
• 摩尔折射率: 135.0304 cm^3
• 极化性: 53.266933 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.93
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7