3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 839520
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O3/c1-4-29-26(32)30(23-17-21-7-5-6-8-22(21)18-23)25(31)27(29)12-15-28(16-13-27)14-11-19(2)24-10-9-20(3)33-24/h5-10,19,23H,4,11-18H2,1-3H3
• InChIKey: PKXLJBXSTCKDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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): 0.41296196
• LogD (pH = 7.4): 1.9715064
• Log P: 3.6482592
• 摩尔折射率: 129.5612 cm^3
• 极化性: 49.694347 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -6.1
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5