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

• ChemBase编号: 313250
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccco1)Cc1ccccn1
• InChI: InChI=1S/C26H28N4O3/c1-2-30-25(32)29(19-22-9-3-4-13-27-22)24(31)26(30)11-14-28(15-12-26)18-20-7-5-8-21(17-20)23-10-6-16-33-23/h3-10,13,16-17H,2,11-12,14-15,18-19H2,1H3
• InChIKey: QBYGGEVPTYVQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[3-(furan-2-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[3-(furan-2-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(2-furyl)benzyl]-3-(2-pyridinylmethyl)-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): -0.40897623
• LogD (pH = 7.4): 1.3150532
• Log P: 2.6291106
• 摩尔折射率: 125.1522 cm^3
• 极化性: 49.577976 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.61
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5