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

• ChemBase编号: 392270
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O3/c1-16(2)23-10-8-22(9-11-23)20(26)25(21(27)24(22)12-13-28-3)19-14-17-6-4-5-7-18(17)15-19/h4-7,16,19H,8-15H2,1-3H3
• InChIKey: RUCLLJGIMWPVBX-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-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-isopropyl-1-(2-methoxyethyl)-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): -1.1718267
• LogD (pH = 7.4): 0.3535447
• Log P: 2.0912824
• 摩尔折射率: 108.8887 cm^3
• 极化性: 42.241993 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: 1.87
• LOG S: -3.45
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3