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

• ChemBase编号: 793656
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(nsn3)cc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)nsn2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H27N5O2S/c1-2-29-24(32)30(20-14-18-5-3-4-6-19(18)15-20)23(31)25(29)9-11-28(12-10-25)16-17-7-8-21-22(13-17)27-33-26-21/h3-8,13,20H,2,9-12,14-16H2,1H3
• InChIKey: HJXKKDDQZLQGCE-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-ethyl-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-ethyl-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-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化性: 50.076927 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1815201
• LogD (pH = 7.4): 2.937797
• Log P: 3.5897849
• 摩尔折射率: 128.5214 cm^3

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.84