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

• ChemBase编号: 708591
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H30N4O2/c1-2-30-26(33)31(22-15-19-7-3-4-8-20(19)16-22)25(32)27(30)11-13-29(14-12-27)18-21-17-28-24-10-6-5-9-23(21)24/h3-10,17,22,28H,2,11-16,18H2,1H3
• InChIKey: YEFOPNIZVPGHKR-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-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-indol-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27183488
• LogD (pH = 7.4): 1.7840114
• Log P: 3.5449178
• 摩尔折射率: 129.1255 cm^3
• 极化性: 50.835224 Å^3
• 极化表面积: 59.65 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: 1
• Log P: 3.24
• LOG S: -5.91
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3