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

• ChemBase编号: 365160
• 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(Cc1[nH]c3c(c1)cccc3)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C29H29N5O2/c35-27-29(13-16-32(17-14-29)20-25-18-23-10-4-5-12-26(23)31-25)34(19-22-8-2-1-3-9-22)28(36)33(27)21-24-11-6-7-15-30-24/h1-12,15,18,31H,13-14,16-17,19-21H2
• InChIKey: ITHVWFQVRSULIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(1H-indol-2-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(1H-indol-2-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(1H-indol-2-ylmethyl)-3-(2-pyridinylmethyl)-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): 0.47106525
• LogD (pH = 7.4): 2.2490704
• Log P: 3.3080668
• 摩尔折射率: 138.4531 cm^3
• 极化性: 54.735905 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: -5.82
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6