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

• ChemBase编号: 517181
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)13-25-20(27)23(3)19(26)21(25)8-10-24(11-9-21)14-16-12-22-18-7-5-4-6-17(16)18/h4-7,12,15,22H,8-11,13-14H2,1-3H3
• InChIKey: PYJYOYBLWHVNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-3-ylmethyl)-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-3-ylmethyl)-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-3-ylmethyl)-1-isobutyl-3-methyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9534598
• LogD (pH = 7.4): 0.55871665
• Log P: 2.3196232
• 摩尔折射率: 105.7737 cm^3
• 极化性: 41.95743 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.81
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3