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

• ChemBase编号: 331408
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)C(C)C)C
• InChI: InChI=1S/C24H39N3O3/c1-17(2)9-14-26-23(29)27(18(3)4)22(28)24(26)11-15-25(16-12-24)13-10-19(5)21-8-7-20(6)30-21/h7-8,17-19H,9-16H2,1-6H3
• InChIKey: HFXRPDBUTMIQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(3-methylbutyl)-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): 0.32766524
• LogD (pH = 7.4): 1.8862097
• Log P: 3.5629623
• 摩尔折射率: 120.0548 cm^3
• 极化性: 46.359028 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: 4.24
• LOG S: -5.09
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6