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

• ChemBase编号: 727288
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccsc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O2S/c1-2-25-22(28)26(20-13-18-5-3-4-6-19(18)14-20)21(27)23(25)8-10-24(11-9-23)15-17-7-12-29-16-17/h3-7,12,16,20H,2,8-11,13-15H2,1H3
• InChIKey: DVNSKGWXYVQFBJ-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-(thiophen-3-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-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3489285
• LogD (pH = 7.4): 2.0996916
• Log P: 3.2265978
• 摩尔折射率: 115.1448 cm^3
• 极化性: 44.265797 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.83
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3