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

• ChemBase编号: 504595
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)Cc1ccccn1
• InChI: InChI=1S/C27H33N5O2/c1-3-32-26(34)31(19-22-8-6-7-15-28-22)25(33)27(32)13-16-30(17-14-27)20(2)11-12-21-18-29-24-10-5-4-9-23(21)24/h4-10,15,18,20,29H,3,11-14,16-17,19H2,1-2H3
• InChIKey: HWXCTWPAFRVBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[4-(1H-indol-3-yl)butan-2-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[4-(1H-indol-3-yl)butan-2-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(1H-indol-3-yl)-1-methylpropyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26184
• LogD (pH = 7.4): 0.93333095
• Log P: 3.1702056
• 摩尔折射率: 132.4864 cm^3
• 极化性: 52.42358 Å^3
• 极化表面积: 72.54 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: 2.44
• LOG S: -5.4
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6