methyl 2-(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetate

• ChemBase编号: 579573
• 分子式: C24H28ClN3O6
• 平均质量: 489.94862
• 单一同位素质量: 489.16666331
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)c1cccc(c1)Cl)CC(=O)OC
• InChI: InChI=1S/C24H28ClN3O6/c1-32-13-12-28-23(31)27(16-21(29)33-2)22(30)24(28)8-10-26(11-9-24)15-19-6-7-20(34-19)17-4-3-5-18(25)14-17/h3-7,14H,8-13,15-16H2,1-2H3
• InChIKey: AIJGDUOAXNGGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetate
• IUPAC传统名: methyl 2-(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetate
• 别名: methyl [8-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-(2-methoxyethyl)-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): -1.1865314
• LogD (pH = 7.4): 0.53903836
• Log P: 1.7849777
• 摩尔折射率: 125.0496 cm^3
• 极化性: 49.78928 Å^3
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.71
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 7