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

• ChemBase编号: 467343
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1ncc[nH]1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ncc[nH]1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N5O2/c1-2-26-21(29)27(18-13-16-5-3-4-6-17(16)14-18)20(28)22(26)7-11-25(12-8-22)15-19-23-9-10-24-19/h3-6,9-10,18H,2,7-8,11-15H2,1H3,(H,23,24)
• InChIKey: JZJWENQCQWTHEN-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-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-imidazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08494492
• LogD (pH = 7.4): 1.2714499
• Log P: 1.4008523
• 摩尔折射率: 110.3208 cm^3
• 极化性: 42.43465 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.11
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3