8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 468234
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(nsn3)cc1)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)nsn2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H31N5O2S/c1-18(2)16-31-26(34)32(22-14-20-5-3-4-6-21(20)15-22)25(33)27(31)9-11-30(12-10-27)17-19-7-8-23-24(13-19)29-35-28-23/h3-8,13,18,22H,9-12,14-17H2,1-2H3
• InChIKey: LACKWGZOWBRDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0690155
• LogD (pH = 7.4): 3.8252923
• Log P: 4.47728
• 摩尔折射率: 137.517 cm^3
• 极化性: 53.759678 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.16
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4