1-(3-methoxypropyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 687718
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)Cc1ccccn1
• InChI: InChI=1S/C26H36N4O4/c1-20(23-9-8-21(2)34-23)10-15-28-16-11-26(12-17-28)24(31)29(19-22-7-4-5-13-27-22)25(32)30(26)14-6-18-33-3/h4-5,7-9,13,20H,6,10-12,14-19H2,1-3H3
• InChIKey: CSBJLAJZTYHNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[3-(5-methyl-2-furyl)butyl]-3-(2-pyridinylmethyl)-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): -1.4724634
• LogD (pH = 7.4): 0.10294585
• Log P: 1.7799181
• 摩尔折射率: 130.3076 cm^3
• 极化性: 50.23384 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.08
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 9