8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 507737
• 分子式: C26H27ClN4O3
• 平均质量: 478.97058
• 单一同位素质量: 478.17716842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)c1cccc(c1)Cl)Cc1ccccn1
• InChI: InChI=1S/C26H27ClN4O3/c1-2-31-25(33)30(17-21-8-3-4-13-28-21)24(32)26(31)11-14-29(15-12-26)18-22-9-10-23(34-22)19-6-5-7-20(27)16-19/h3-10,13,16H,2,11-12,14-15,17-18H2,1H3
• InChIKey: UQHWQZYCAYJYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-ethyl-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): 0.16456214
• LogD (pH = 7.4): 1.9069963
• Log P: 3.1531563
• 摩尔折射率: 129.8345 cm^3
• 极化性: 51.44183 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: 3.61
• LOG S: -5.66
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5