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

• ChemBase编号: 384861
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H33N3O3S/c1-30-13-12-26-23(29)27(21-16-18-4-2-3-5-19(18)17-21)22(28)24(26)8-10-25(11-9-24)20-6-14-31-15-7-20/h2-5,20-21H,6-17H2,1H3
• InChIKey: NNMZFGZKTXFIAX-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-(thian-4-yl)-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-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-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): -1.2335913
• LogD (pH = 7.4): -0.012534844
• Log P: 2.1705596
• 摩尔折射率: 124.1744 cm^3
• 极化性: 48.259556 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -4.59
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4