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

• ChemBase编号: 650114
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H28N4O3/c1-27-24(31)29(16-18-7-9-21(32-2)10-8-18)23(30)25(27)11-13-28(14-12-25)17-20-15-19-5-3-4-6-22(19)26-20/h3-10,15,26H,11-14,16-17H2,1-2H3
• InChIKey: YLALOYMTLFYYJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27938426
• LogD (pH = 7.4): 1.4782816
• Log P: 2.562123
• 摩尔折射率: 122.9828 cm^3
• 极化性: 48.54089 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.74
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4