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

• ChemBase编号: 592908
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)CCC(c1ccc(o1)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H37N3O3/c1-20(2)18-29-25(31)27(30(26(29)32)19-23-8-6-5-7-9-23)13-16-28(17-14-27)15-12-21(3)24-11-10-22(4)33-24/h5-11,20-21H,12-19H2,1-4H3
• InChIKey: KVVINRUJOMAAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[3-(5-methylfuran-2-yl)butyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[3-(5-methylfuran-2-yl)butyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-isobutyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9055679
• LogD (pH = 7.4): 2.456715
• Log P: 4.1474376
• 摩尔折射率: 130.822 cm^3
• 极化性: 50.42342 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.44
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 7