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

• ChemBase编号: 396392
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)CC(=O)OC
• InChI: InChI=1S/C27H34N4O5/c1-28(22-7-5-4-6-8-22)23-11-9-21(10-12-23)19-29-15-13-27(14-16-29)25(33)30(20-24(32)36-3)26(34)31(27)17-18-35-2/h4-12H,13-20H2,1-3H3
• InChIKey: QYWGZVDHMMYREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.83594924
• LogD (pH = 7.4): 0.8570233
• Log P: 2.2170618
• 摩尔折射率: 136.2231 cm^3
• 极化性: 52.640076 Å^3
• 极化表面积: 82.63 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: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.18
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 8