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

• ChemBase编号: 376386
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H30N4O2/c34-27-29(13-16-31(17-14-29)26-18-23-10-4-5-11-24(23)19-26)33(20-22-8-2-1-3-9-22)28(35)32(27)21-25-12-6-7-15-30-25/h1-12,15,26H,13-14,16-21H2
• InChIKey: IQQSOKVHWVYCOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3160112
• LogD (pH = 7.4): 1.7224236
• Log P: 3.6776206
• 摩尔折射率: 135.2239 cm^3
• 极化性: 52.318474 Å^3
• 极化表面积: 56.75 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: 2.7
• LOG S: -5.19
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5