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

• ChemBase编号: 611814
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)CC(C)C
• InChI: InChI=1S/C17H31N3O3/c1-13(2)12-19-15(21)17(20(16(19)22)10-11-23-5)6-8-18(9-7-17)14(3)4/h13-14H,6-12H2,1-5H3
• InChIKey: CHIZOKWJFFAXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methylpropyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-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): -2.0403135
• LogD (pH = 7.4): -0.5149421
• Log P: 1.2227956
• 摩尔折射率: 90.2855 cm^3
• 极化性: 35.23421 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.43
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3