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

• ChemBase编号: 574124
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H32N4O2/c1-3-34-29(36)33(21-23-11-8-10-22-9-4-5-12-25(22)23)28(35)30(34)15-17-32(18-16-30)20-24-19-31(2)27-14-7-6-13-26(24)27/h4-14,19H,3,15-18,20-21H2,1-2H3
• InChIKey: HLNIPOPVOPRODJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0730685
• LogD (pH = 7.4): 2.5507762
• Log P: 4.369754
• 摩尔折射率: 142.7376 cm^3
• 极化性: 57.20406 Å^3
• 极化表面积: 48.79 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: 0
• Log P: 4.75
• LOG S: -6.01
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4