methyl 3-[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]propanoate

• ChemBase编号: 777316
• 分子式: C22H31N3O6
• 平均质量: 433.49804
• 单一同位素质量: 433.22128573
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(=O)OC)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(=O)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O6/c1-29-14-13-25-21(28)24(16-17-5-4-6-18(15-17)30-2)20(27)22(25)8-11-23(12-9-22)10-7-19(26)31-3/h4-6,15H,7-14,16H2,1-3H3
• InChIKey: IKRHAJFONOCZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]propanoate
• IUPAC传统名: methyl 3-[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]propanoate
• 别名: methyl 3-[3-(3-methoxybenzyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.303046
• LogD (pH = 7.4): -0.566545
• Log P: 0.63280135
• 摩尔折射率: 114.0028 cm^3
• 极化性: 44.474277 Å^3
• 极化表面积: 88.62 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: 1.15
• LOG S: -1.96
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7