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

• ChemBase编号: 362941
• 分子式: C17H31N3O4
• 平均质量: 341.44574
• 单一同位素质量: 341.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(COC)C)C(C)C
• InChI: InChI=1S/C17H31N3O4/c1-13(2)20-15(21)17(19(16(20)22)10-11-23-4)6-8-18(9-7-17)14(3)12-24-5/h13-14H,6-12H2,1-5H3
• InChIKey: GNXVJEWUMJUUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(1-methoxypropan-2-yl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-methoxyethyl)-8-(1-methoxypropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-methoxyethyl)-8-(2-methoxy-1-methylethyl)-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): -2.7709863
• LogD (pH = 7.4): -1.1144865
• Log P: 0.34809193
• 摩尔折射率: 92.0036 cm^3
• 极化性: 35.95154 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.95
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4