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

• ChemBase编号: 558273
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O2S/c1-2-24-21(27)25(19-13-16-5-3-4-6-17(16)14-19)20(26)22(24)8-10-23(11-9-22)18-7-12-28-15-18/h3-6,18-19H,2,7-15H2,1H3
• InChIKey: DUZMLBWVLFWWCJ-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-(thiolan-3-yl)-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-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(tetrahydro-3-thienyl)-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): -0.87119204
• LogD (pH = 7.4): 0.6934884
• Log P: 2.358476
• 摩尔折射率: 113.1681 cm^3
• 极化性: 43.88053 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -4.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2