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

• ChemBase编号: 508007
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-2-25-21(28)26(18-13-16-5-3-4-6-17(16)14-18)20(27)22(25)7-10-24(11-8-22)15-19-23-9-12-29-19/h3-6,9,12,18H,2,7-8,10-11,13-15H2,1H3
• InChIKey: NGMSGUWYRAWDHW-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-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)-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): 0.5033504
• LogD (pH = 7.4): 1.9763644
• Log P: 2.1781151
• 摩尔折射率: 112.5744 cm^3
• 极化性: 43.40516 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.59
• LOG S: -3.86
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3