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

• ChemBase编号: 401827
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O3S/c1-30-12-11-26-22(29)27(19-14-17-4-2-3-5-18(17)15-19)21(28)23(26)6-9-25(10-7-23)16-20-24-8-13-31-20/h2-5,8,13,19H,6-7,9-12,14-16H2,1H3
• InChIKey: NVTKPGNBCUYIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09956806
• LogD (pH = 7.4): 1.5725814
• Log P: 1.7743317
• 摩尔折射率: 118.8693 cm^3
• 极化性: 45.954594 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.36
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5