1-benzyl-3-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 695020
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)CCC(c1ccc(o1)C)C)Cc1ccccc1
• InChI: InChI=1S/C26H35N3O4/c1-20(23-10-9-21(2)33-23)11-14-27-15-12-26(13-16-27)24(30)28(17-18-32-3)25(31)29(26)19-22-7-5-4-6-8-22/h4-10,20H,11-19H2,1-3H3
• InChIKey: RBCZZPOBILFBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-methoxyethyl)-8-[3-(5-methyl-2-furyl)butyl]-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): -0.38571078
• LogD (pH = 7.4): 1.1654364
• Log P: 2.856159
• 摩尔折射率: 128.1213 cm^3
• 极化性: 49.28076 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.47
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 8