8-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 651765
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C22H30N4O3/c1-16(2)26-20(27)22(25(21(26)28)12-13-29-3)8-10-24(11-9-22)15-17-14-23-19-7-5-4-6-18(17)19/h4-7,14,16,23H,8-13,15H2,1-3H3
• InChIKey: SGVIMZPUIBVAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-3-ylmethyl)-3-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-3-ylmethyl)-3-isopropyl-1-(2-methoxyethyl)-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): -1.471355
• LogD (pH = 7.4): 0.040822104
• Log P: 1.8017275
• 摩尔折射率: 112.2404 cm^3
• 极化性: 44.485428 Å^3
• 极化表面积: 68.88 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: 1.93
• LOG S: -3.08
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4