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

• ChemBase编号: 570229
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H36N4O2/c1-3-33-29(36)34(25-18-22-8-4-5-9-23(22)19-25)28(35)30(33)14-16-32(17-15-30)21(2)12-13-24-20-31-27-11-7-6-10-26(24)27/h4-11,20-21,25,31H,3,12-19H2,1-2H3
• InChIKey: FKUACUUGCNHQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[4-(1H-indol-3-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[4-(1H-indol-3-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[3-(1H-indol-3-yl)-1-methylpropyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2797617
• LogD (pH = 7.4): 2.458068
• Log P: 4.6947227
• 摩尔折射率: 142.9003 cm^3
• 极化性: 56.29368 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.68
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5