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

• ChemBase编号: 326300
• 分子式: C29H34N4O2
• 平均质量: 470.60586
• 单一同位素质量: 470.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C29H34N4O2/c1-20(2)18-32-28(35)33(25-16-21-7-3-4-8-22(21)17-25)27(34)29(32)11-13-31(14-12-29)19-24-15-23-9-5-6-10-26(23)30-24/h3-10,15,20,25,30H,11-14,16-19H2,1-2H3
• InChIKey: MSOYVCYUKVOMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(1H-indol-2-ylmethyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(1H-indol-2-ylmethyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(1H-indol-2-ylmethyl)-1-isobutyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5446404
• LogD (pH = 7.4): 3.3075342
• Log P: 4.352414
• 摩尔折射率: 137.9986 cm^3
• 极化性: 54.52546 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.57
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4