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

• ChemBase编号: 670194
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O2S/c1-3-26-23(29)27(20-14-18-6-4-5-7-19(18)15-20)22(28)24(26)10-12-25(13-11-24)16-21-9-8-17(2)30-21/h4-9,20H,3,10-16H2,1-2H3
• InChIKey: ZLFOZRKQWMLELS-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(5-methyl-2-thienyl)methyl]-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): 0.83522487
• LogD (pH = 7.4): 2.4555933
• Log P: 4.004898
• 摩尔折射率: 119.9852 cm^3
• 极化性: 46.028675 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3