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

• ChemBase编号: 524939
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H29N5O2/c35-27-29(13-16-32(17-14-29)20-23-18-31-26-12-5-4-11-25(23)26)34(19-22-8-2-1-3-9-22)28(36)33(27)21-24-10-6-7-15-30-24/h1-12,15,18,31H,13-14,16-17,19-21H2
• InChIKey: AFGZDIHPIXSJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-(2-pyridinylmethyl)-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): 0.09163441
• LogD (pH = 7.4): 1.6119936
• Log P: 3.3880658
• 摩尔折射率: 138.5756 cm^3
• 极化性: 54.735733 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.57
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6