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

• ChemBase编号: 673213
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-33-16-15-29-24(31)26(30(25(29)32)18-20-7-3-2-4-8-20)11-13-28(14-12-26)19-21-17-27-23-10-6-5-9-22(21)23/h2-10,17,27H,11-16,18-19H2,1H3
• InChIKey: KMCAMMJQCHOTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-(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): -0.52652943
• LogD (pH = 7.4): 0.976965
• Log P: 2.7528176
• 摩尔折射率: 127.6856 cm^3
• 极化性: 50.40163 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.45
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6