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

• ChemBase编号: 399791
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)CCCc1cccnc1)C
• InChI: InChI=1S/C28H36N4O2/c1-21(2)20-32-27(34)31(14-6-8-22-7-5-13-29-19-22)26(33)28(32)11-15-30(16-12-28)25-17-23-9-3-4-10-24(23)18-25/h3-5,7,9-10,13,19,21,25H,6,8,11-12,14-18,20H2,1-2H3
• InChIKey: ZXOUSNJDKJAGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-3-[3-(3-pyridinyl)propyl]-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): 0.41715565
• LogD (pH = 7.4): 1.9083287
• Log P: 3.8492086
• 摩尔折射率: 134.2337 cm^3
• 极化性: 51.932396 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.48
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6