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

• ChemBase编号: 704341
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3O2S/c1-2-25-22(28)26(20-15-17-5-3-4-6-18(17)16-20)21(27)23(25)9-11-24(12-10-23)19-7-13-29-14-8-19/h3-6,19-20H,2,7-16H2,1H3
• InChIKey: MBRUBVBLUFXCJC-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-(thian-4-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-(thian-4-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-2H-thiopyran-4-yl)-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): -0.8298081
• LogD (pH = 7.4): 0.39124748
• Log P: 2.574343
• 摩尔折射率: 117.8795 cm^3
• 极化性: 45.721172 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: 1.88
• LOG S: -4.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2