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

• ChemBase编号: 562905
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-22-18(25)20(24(19(22)26)11-12-27-2)7-9-23(10-8-20)14-16-13-15-5-3-4-6-17(15)21-16/h3-6,13,21H,7-12,14H2,1-2H3
• InChIKey: FQLHITZFBRJENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-2-ylmethyl)-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-2-ylmethyl)-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-2-ylmethyl)-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.21

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.660733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8594276
• LogD (pH = 7.4): -0.09653366
• Log P: 0.94834566
• 摩尔折射率: 102.9505 cm^3
• 极化性: 40.801952 Å^3
• 极化表面积: 68.88 Å^2