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

• ChemBase编号: 791247
• 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)Cc1cnccc1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H32N4O2/c1-19(2)17-29-25(32)30(23-14-21-7-3-4-8-22(21)15-23)24(31)26(29)9-12-28(13-10-26)18-20-6-5-11-27-16-20/h3-8,11,16,19,23H,9-10,12-15,17-18H2,1-2H3
• InChIKey: PTOXNMUYTODNKP-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-3-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-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-(3-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): 0.48866832
• LogD (pH = 7.4): 2.2631783
• Log P: 3.1159787
• 摩尔折射率: 124.8777 cm^3
• 极化性: 48.398815 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: -4.34
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4