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

• ChemBase编号: 846856
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)CCN(C)C
• InChI: InChI=1S/C22H31N5O2/c1-4-27-21(29)26(14-13-24(2)3)20(28)22(27)9-11-25(12-10-22)16-17-15-23-19-8-6-5-7-18(17)19/h5-8,15,23H,4,9-14,16H2,1-3H3
• InChIKey: IGDQFLUHWVARPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(1H-indol-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(1H-indol-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.716115
• LogD (pH = 7.4): -1.4567214
• Log P: 1.4507725
• 摩尔折射率: 114.7972 cm^3
• 极化性: 45.32646 Å^3
• 极化表面积: 62.89 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: 1
• Log P: 1.95
• LOG S: -2.62
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 4