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

• ChemBase编号: 843397
• 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(CC)C)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC)C)C(C)C
• InChI: InChI=1S/C17H31N3O3/c1-6-14(4)18-9-7-17(8-10-18)15(21)20(13(2)3)16(22)19(17)11-12-23-5/h13-14H,6-12H2,1-5H3
• InChIKey: ITYOCLOBWIKSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-methoxyethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-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): -2.0954404
• LogD (pH = 7.4): -0.7667032
• Log P: 1.2743977
• 摩尔折射率: 90.2327 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: 1.52
• LOG S: -1.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3