methyl 2-[1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 485242
• 分子式: C22H33N3O6
• 平均质量: 435.51392
• 单一同位素质量: 435.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)CC(=O)OC
• InChI: InChI=1S/C22H33N3O6/c1-16(18-6-5-17(2)31-18)7-10-23-11-8-22(9-12-23)20(27)24(15-19(26)30-4)21(28)25(22)13-14-29-3/h5-6,16H,7-15H2,1-4H3
• InChIKey: GQULHMMDGIVIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl {1-(2-methoxyethyl)-8-[3-(5-methyl-2-furyl)butyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4797335
• LogD (pH = 7.4): -0.9211884
• Log P: 0.75556314
• 摩尔折射率: 114.3624 cm^3
• 极化性: 44.222828 Å^3
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.99
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 8