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

• ChemBase编号: 541377
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H32N4O2/c1-19(2)17-29-25(32)30(23-15-21-5-3-4-6-22(21)16-23)24(31)26(29)9-13-28(14-10-26)18-20-7-11-27-12-8-20/h3-8,11-12,19,23H,9-10,13-18H2,1-2H3
• InChIKey: NJKDSBAFHAAXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-(4-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): 0.4077565
• LogD (pH = 7.4): 2.182732
• Log P: 3.1159787
• 摩尔折射率: 124.8777 cm^3
• 极化性: 48.39856 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: 2.68
• LOG S: -4.35
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4